prompt string | completion string | split string | pair_id string | ranking_query_id string | ranking_member_index int64 | ranking_candidate_row_count int64 | ranking_candidate_parent_count int64 | retrieval_parent_rank int64 | retrieval_parent_context_index int64 | retrieval_parent_context_count int64 | task_id string | source_id string | retrieval_strategy string | query_record_id string | retrieval_record_id string | query_benchmark_row_id string | retrieval_benchmark_row_id string | query_molecule_identity_key string | retrieval_molecule_identity_key string | query_smiles string | retrieval_smiles string | query_condition_group string | retrieval_condition_group string | query_condition_scope string | retrieval_condition_scope string | query_condition_atoms list | retrieval_condition_atoms list | candidate_context_relation string | query_source_record_count int64 | retrieval_source_record_count int64 | query_agreement_fraction float64 | retrieval_agreement_fraction float64 | query_gold_Y int64 | retrieval_gold_Y int64 | ranking_balance_label string | query_geometry_value float64 | retrieval_geometry_value float64 | absolute_geometry_difference float64 | calibration_sample_standard_deviation float64 | target_distribution dict | canonical_endpoint_key string | assay_concept string | measurement_kind string | metadata dict | absolute_canonical_value_difference float64 | standardized_canonical_value_difference float64 | sd_logistic_similarity float64 | target_train_sample_standard_deviation float64 | target_a float64 | target_b float64 | label_mode string | binary_label int64 | is_decisive bool | morgan_tanimoto_similarity float64 | graph_a_position int64 | graph_b_position int64 | graph_offset int64 | representation string | pair_bucket_key string | query_parent_id string | retrieval_parent_id string | query_scaffold string | retrieval_scaffold string | query_evidence dict | retrieval_evidence dict | bucket_total_record_count int64 | bucket_train_record_count int64 | bucket_train_parent_count int64 | evaluation_regime string | calibration_scope string | logit_geometry_transform string | query_source_payload_json string | retrieval_source_payload_json string | level string | level_family string | query_source_row_uid string | retrieval_source_row_uid string | upstream_pair_bucket_key string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCc1cc(C=O)cc(OC)c1O</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 2d exhibited an apparent permeability (Papp) value of 1.25 x 10^-6 in the BBB... | (A) | train | 2afdd728c241a0e28bfc3101e254c1f524fb3f92d20a4f1efea4ce4283a748e8 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:40ae1156afad2b7caf1485c1ea20aae5c29b727fe99d30bcc39b51ff96ba3f30 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:40ae1156afad2b7caf1485c1ea20aae5c29b727fe99d30bcc39b51ff96ba3f30 | PZIDPPUQPLILNV-UHFFFAOYSA-N | IJGXTTPJTDSRBO-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCc1cc(C=O)cc(OC)c1O | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 1.25 | 0.93 | 2.084873 | {
"nontransfer": 0.24827018446108495,
"transfer": 0.751729815538915
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 0.93 | 0.44607 | 0.75173 | 2.084873 | 0.75173 | 0.24827 | mixed_v10_record_level | 1 | true | 0.347826 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | IJGXTTPJTDSRBO-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.25",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.25,
"aggregate_max": 1.25,
"aggregate_q1": 1.25,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"1.25","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCc1cc(C=O)cc(OC)c1O","source_index":111419,"source_record_id":"111419","source_smiles":"C=CCc1cc(C=O)cc(OC)c1O",... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_959029fef80647e6b1a4c3671294bbde | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C/C=C/c1ccc(OC(C)=O)c(OC)c1</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 4b exhibited an apparent permeability (Papp) value of 1.32 x 10^-6 in th... | (A) | train | b0339136d1779e8820428fad51c75aa81dba716655163062b460795a636600d9 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:c3d8502085b8ed1b7668671f332fa4ed667c8510cdde57cc7a5a442d2f0f16ca | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:c3d8502085b8ed1b7668671f332fa4ed667c8510cdde57cc7a5a442d2f0f16ca | PZIDPPUQPLILNV-UHFFFAOYSA-N | IUSBVFZKQJGVEP-SNAWJCMRSA-N | C=CCOc1ccc(CC=C)cc1OC | C/C=C/c1ccc(OC(C)=O)c(OC)c1 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 1.32 | 1 | 2.084873 | {
"nontransfer": 0.26101321610750505,
"transfer": 0.738986783892495
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 1 | 0.479646 | 0.738987 | 2.084873 | 0.738987 | 0.261013 | mixed_v10_record_level | 1 | true | 0.270833 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | IUSBVFZKQJGVEP-SNAWJCMRSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.32,
"aggregate_max": 1.32,
"aggregate_q1": 1.32,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"1.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C/C=C/c1ccc(OC(C)=O)c(OC)c1","source_index":111425,"source_record_id":"111425","source_smiles":"C/C=C/c1ccc(OC(C)=O... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_275ca310afa944babb6629cdb8d939c6 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCc1cc([C@H]2Oc3c(OC)cc(/C=C/C)cc3[C@@H]2C)cc(OC)c1O</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 1d exhibited an apparent permeability (Papp) ... | (A) | train | d19204d044cd5c999cbfa482d46391fa692511eed545f072c9c0708f5ad6c2e3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:69c42a4aa38a323fbd5ceadae1048e8e9de87b3e7ff41d2a6460a4a795d2bdc5 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:69c42a4aa38a323fbd5ceadae1048e8e9de87b3e7ff41d2a6460a4a795d2bdc5 | PZIDPPUQPLILNV-UHFFFAOYSA-N | IZNMTTGYGFHTQC-UMRGIRLGSA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCc1cc([C@H]2Oc3c(OC)cc(/C=C/C)cc3[C@@H]2C)cc(OC)c1O | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 0.28 | 0.04 | 2.084873 | {
"nontransfer": 0.12329092971144906,
"transfer": 0.8767090702885509
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 0.04 | 0.019186 | 0.876709 | 2.084873 | 0.876709 | 0.123291 | mixed_v10_record_level | 1 | true | 0.265625 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | IZNMTTGYGFHTQC-UMRGIRLGSA-N | c1ccccc1 | c1ccc(C2Cc3ccccc3O2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.28",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.28,
"aggregate_max": 0.28,
"aggregate_q1": 0.28,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.28","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCc1cc([C@H]2Oc3c(OC)cc(/C=C/C)cc3[C@@H]2C)cc(OC)c1O","source_index":111414,"source_record_id":"111414","source_s... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_0c9efad6df2e4ae58dd1abb0b4f4e86b | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(CO)cc1OC</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 3a exhibited an apparent permeability (Papp) value of 2.18 x 10^-6 in the BBB model... | (A) | train | 1bb305c92d601734b24450f37b42126e792c4c19f6dd73e4dcd03c9496cea379 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:369012c457a6d5c9298659d9b07467b6f463825b7f706c8be8c55f8748c3e0e3 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:369012c457a6d5c9298659d9b07467b6f463825b7f706c8be8c55f8748c3e0e3 | PZIDPPUQPLILNV-UHFFFAOYSA-N | OEGPRYNGFWGMMV-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | COc1ccc(CO)cc1OC | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 2.18 | 1.86 | 2.084873 | {
"nontransfer": 0.44627848178906937,
"transfer": 0.5537215182109306
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 1.86 | 0.892141 | 0.553722 | 2.084873 | 0.553722 | 0.446278 | mixed_v10_record_level | 1 | false | 0.444444 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | OEGPRYNGFWGMMV-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.18",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.18,
"aggregate_max": 2.18,
"aggregate_q1": 2.18,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"2.18","pmid":"32214193","qualifying_conditions":null,"smiles":"COc1ccc(CO)cc1OC","source_index":111421,"source_record_id":"111421","source_smiles":"COc1ccc(CO)cc1OC","species":nu... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_1b9cec6680cb4532897bc6cc78bc10c4 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O2</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Licarin A exhibited an apparent permeability (Papp) va... | (A) | train | fab8adda41c082e7a4245499cb1393c489acf16dd4c1c0053b1d8e0d497321cc | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:b50eb360a8666513bc54396d3e7e85e077a269030a10f17a8817afcae0944808 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:b50eb360a8666513bc54396d3e7e85e077a269030a10f17a8817afcae0944808 | PZIDPPUQPLILNV-UHFFFAOYSA-N | ITDOFWOJEDZPCF-FNINDUDTSA-N | C=CCOc1ccc(CC=C)cc1OC | C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O2 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 2.37 | 2.05 | 2.084873 | {
"nontransfer": 0.4916374201823752,
"transfer": 0.5083625798176248
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 2.05 | 0.983273 | 0.508363 | 2.084873 | 0.508363 | 0.491637 | mixed_v10_record_level | 1 | false | 0.213115 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | ITDOFWOJEDZPCF-FNINDUDTSA-N | c1ccccc1 | c1ccc(C2Cc3ccccc3O2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.37",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.37,
"aggregate_max": 2.37,
"aggregate_q1": 2.37,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"2.37","pmid":"32214193","qualifying_conditions":null,"smiles":"C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(OC)c1)O2","source_index":111412,"source_record_id":"111412","source_s... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_5973fad092964d3faae96d88dc391d2f | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCc1ccc(OC)c(OC)c1</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 5a exhibited an apparent permeability (Papp) value of 1.56 x 10^-6 in the BBB m... | (A) | train | 1484e8a9c8b657d44e7fd8844f389fc9af8dce13535e7a95d2e170cff5b740a6 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:62ceaed284ca8715689761baddea9b0bc948b8258fa2579aab73718a8081eb14 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:62ceaed284ca8715689761baddea9b0bc948b8258fa2579aab73718a8081eb14 | PZIDPPUQPLILNV-UHFFFAOYSA-N | ZYEMGPIYFIJGTP-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCc1ccc(OC)c(OC)c1 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 1.56 | 1.24 | 2.084873 | {
"nontransfer": 0.3077884004470426,
"transfer": 0.6922115995529574
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 1.24 | 0.59476 | 0.692212 | 2.084873 | 0.692212 | 0.307788 | mixed_v10_record_level | 1 | true | 0.774194 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | ZYEMGPIYFIJGTP-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.56",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.56,
"aggregate_max": 1.56,
"aggregate_q1": 1.56,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"1.56","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCc1ccc(OC)c(OC)c1","source_index":111428,"source_record_id":"111428","source_smiles":"C=CCc1ccc(OC)c(OC)c1","spe... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_ff0054801b44437b9d3d8b87e7267924 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C/C=C/c1ccc(OC)c(OC)c1</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 4a exhibited an apparent permeability (Papp) value of 1.29 x 10^-6 in the BBB... | (A) | train | f6af1bdba093558fecfd018dc28a0c00b855e11f8194e5b278382ed3e044e586 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:194316ae0e26f0d8394db7f1a92ea5ba02a825d23b7c43e04547e8e812d21fdf | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:194316ae0e26f0d8394db7f1a92ea5ba02a825d23b7c43e04547e8e812d21fdf | PZIDPPUQPLILNV-UHFFFAOYSA-N | NNWHUJCUHAELCL-SNAWJCMRSA-N | C=CCOc1ccc(CC=C)cc1OC | C/C=C/c1ccc(OC)c(OC)c1 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 1.29 | 0.97 | 2.084873 | {
"nontransfer": 0.25550051697356946,
"transfer": 0.7444994830264305
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 0.97 | 0.465256 | 0.744499 | 2.084873 | 0.744499 | 0.255501 | mixed_v10_record_level | 1 | true | 0.325 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | NNWHUJCUHAELCL-SNAWJCMRSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.29",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.29,
"aggregate_max": 1.29,
"aggregate_q1": 1.29,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"1.29","pmid":"32214193","qualifying_conditions":null,"smiles":"C/C=C/c1ccc(OC)c(OC)c1","source_index":111424,"source_record_id":"111424","source_smiles":"C/C=C/c1ccc(OC)c(OC)c1",... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_0ecc03669b924b6391f67e8c798943d0 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCc1ccc(OC(C)=O)c(OC)c1</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 5b exhibited an apparent permeability (Papp) value of 2.28 x 10^-6 in the ... | (A) | train | b8675998028ed325c4a95ecbd227ed70dc5a7edfe1fe3c469dfe2a95b8c10970 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:a4fcb1d1f3e11cab4d9a9d244aaf992df609d9850002f33a7ef32b1329e836c0 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:a4fcb1d1f3e11cab4d9a9d244aaf992df609d9850002f33a7ef32b1329e836c0 | PZIDPPUQPLILNV-UHFFFAOYSA-N | SCCDQYPEOIRVGX-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCc1ccc(OC(C)=O)c(OC)c1 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 2.28 | 1.96 | 2.084873 | {
"nontransfer": 0.47008835235673263,
"transfer": 0.5299116476432674
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 1.96 | 0.940105 | 0.529912 | 2.084873 | 0.529912 | 0.470088 | mixed_v10_record_level | 1 | false | 0.615385 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | SCCDQYPEOIRVGX-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "2.28",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 2.28,
"aggregate_max": 2.28,
"aggregate_q1": 2.28,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"2.28","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCc1ccc(OC(C)=O)c(OC)c1","source_index":111429,"source_record_id":"111429","source_smiles":"C=CCc1ccc(OC(C)=O)c(O... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_e4c27efa49ab4999bdc271f26f0ba5be | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCc1cc(/C=C/C)cc(OC)c1O</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 4d exhibited an apparent permeability (Papp) value of 0.74 x 10^-6 in the ... | (A) | train | dac9c65a46e98fcf001328a060351ac0a9dd8e1f302478a6e2d2c6b5c1e90233 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:bc667230f07be281ba048d1ea082e15593c2071ea2ddc2cb96f49cc84005114a | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:bc667230f07be281ba048d1ea082e15593c2071ea2ddc2cb96f49cc84005114a | PZIDPPUQPLILNV-UHFFFAOYSA-N | KAVIGYDQTGJEOO-GQCTYLIASA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCc1cc(/C=C/C)cc(OC)c1O | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 0.74 | 0.42 | 2.084873 | {
"nontransfer": 0.1683876314072783,
"transfer": 0.8316123685927217
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 0.42 | 0.201451 | 0.831612 | 2.084873 | 0.831612 | 0.168388 | mixed_v10_record_level | 1 | true | 0.340426 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | KAVIGYDQTGJEOO-GQCTYLIASA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.74",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.74,
"aggregate_max": 0.74,
"aggregate_q1": 0.74,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.74","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCc1cc(/C=C/C)cc(OC)c1O","source_index":111426,"source_record_id":"111426","source_smiles":"C=CCc1cc(/C=C/C)cc(OC... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_f9ba93d9714e45969369120a64b49a1f | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCOc1ccc([C@H]2Oc3c(OC)cc(/C=C/C)cc3[C@@H]2C)cc1OC</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 1c exhibited an apparent permeability (Papp) va... | (A) | train | 9d49661fb8e9938139b7339cb14ca3b264095850692b643d541e40af421e96ec | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:2090a77b021212eb324046a7dc75eaecc45b2ec53b6f513774d40ce3b935d76b | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:2090a77b021212eb324046a7dc75eaecc45b2ec53b6f513774d40ce3b935d76b | PZIDPPUQPLILNV-UHFFFAOYSA-N | DCRHCSBJUFWFIL-RCGNWSBHSA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCOc1ccc([C@H]2Oc3c(OC)cc(/C=C/C)cc3[C@@H]2C)cc1OC | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 0.24 | 0.08 | 2.084873 | {
"nontransfer": 0.1274988397226543,
"transfer": 0.8725011602773457
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 0.08 | 0.038372 | 0.872501 | 2.084873 | 0.872501 | 0.127499 | mixed_v10_record_level | 1 | true | 0.428571 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | DCRHCSBJUFWFIL-RCGNWSBHSA-N | c1ccccc1 | c1ccc(C2Cc3ccccc3O2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.24",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.24,
"aggregate_max": 0.24,
"aggregate_q1": 0.24,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.24","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc([C@H]2Oc3c(OC)cc(/C=C/C)cc3[C@@H]2C)cc1OC","source_index":111413,"source_record_id":"111413","source_smi... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_3d55e62f8c24497aaa79c96c2024660c | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCc1cc(CC=C)c(O)c(OC)c1</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 5d exhibited an apparent permeability (Papp) value of 0.32 x 10^-6 in the ... | (A) | train | 78b92a40353fa52857b358bf78e73167ba8866111c19402fc96aa8f6988934b3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:d40add2806935b67ee32e4cf2d2d433242f399ee9538c22b368443b405b5bd32 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:d40add2806935b67ee32e4cf2d2d433242f399ee9538c22b368443b405b5bd32 | PZIDPPUQPLILNV-UHFFFAOYSA-N | SCNBIOPRVAKIOE-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCc1cc(CC=C)c(O)c(OC)c1 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 0.32 | 0 | 2.084873 | {
"nontransfer": 0.11920292202211769,
"transfer": 0.8807970779778823
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 0 | 0 | 0.880797 | 2.084873 | 0.880797 | 0.119203 | mixed_v10_record_level | 1 | true | 0.475 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | SCNBIOPRVAKIOE-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCc1cc(CC=C)c(O)c(OC)c1","source_index":111431,"source_record_id":"111431","source_smiles":"C=CCc1cc(CC=C)c(O)c(O... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_3682f2c48efd45d8a0a71a1ecdf166dd | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc(CO)ccc1O</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Vanillyl alcohol (compound 3) exhibited an apparent permeability (Papp) value of 0.64 x 10^-6... | (A) | train | fc9169e2fc7d56ccdedc75de19fa03407d1e22593f076cc2c2a4a2db7cab3a68 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:14f2f03acebc939b863b6930c2cf29e9c4d459bee9ea982bd026f188820f6223 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:14f2f03acebc939b863b6930c2cf29e9c4d459bee9ea982bd026f188820f6223 | PZIDPPUQPLILNV-UHFFFAOYSA-N | ZENOXNGFMSCLLL-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | COc1cc(CO)ccc1O | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 0.64 | 0.32 | 2.084873 | {
"nontransfer": 0.15537819081262916,
"transfer": 0.8446218091873708
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 0.32 | 0.153487 | 0.844622 | 2.084873 | 0.844622 | 0.155378 | mixed_v10_record_level | 1 | true | 0.384615 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | ZENOXNGFMSCLLL-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.64",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.64,
"aggregate_max": 0.64,
"aggregate_q1": 0.64,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.64","pmid":"32214193","qualifying_conditions":null,"smiles":"COc1cc(CO)ccc1O","source_index":111420,"source_record_id":"111420","source_smiles":"COc1cc(CO)ccc1O","species":null... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_7aa463d28b814fa4a095fad953869141 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1cc(OC)c3oc(C)cc3c1)O2</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 1e exhibited an apparent permeability (P... | (A) | train | 0109f4228d86a3f76bed29ebf7d816d3cae5485b9088ef41eda7d4276c996435 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:0bfc566d1e0eb7e614b152e42afbc5a575bf33c8bcb183667c842746c1d1052b | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:0bfc566d1e0eb7e614b152e42afbc5a575bf33c8bcb183667c842746c1d1052b | PZIDPPUQPLILNV-UHFFFAOYSA-N | MBVSRGZYMBLART-WUFITARHSA-N | C=CCOc1ccc(CC=C)cc1OC | C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1cc(OC)c3oc(C)cc3c1)O2 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 0.32 | 0.23 | 0.09 | 2.084873 | {
"nontransfer": 0.12856980144815022,
"transfer": 0.8714301985518498
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 0.09 | 0.043168 | 0.87143 | 2.084873 | 0.87143 | 0.12857 | mixed_v10_record_level | 1 | true | 0.164179 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | MBVSRGZYMBLART-WUFITARHSA-N | c1ccccc1 | c1ccc2c(c1)CC(c1ccc3occc3c1)O2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.23",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.23,
"aggregate_max": 0.23,
"aggregate_q1": 0.23,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.23","pmid":"32214193","qualifying_conditions":null,"smiles":"C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1cc(OC)c3oc(C)cc3c1)O2","source_index":111415,"source_record_id":"111415","sou... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_2b99f7e9541d4f09957d1f86567e9112 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(C=O)cc1OC</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 2a exhibited an apparent permeability (Papp) value of 7.00 x 10^-6 in the BBB mode... | (B) | train | d40beffa74799380acd20d76c465cd73a593b6c6ae9986830b5cf07d28282946 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:b805af361bb4b63c470f778ad9e194cff95d06489db6d4f6fae642729aa4684e | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:b805af361bb4b63c470f778ad9e194cff95d06489db6d4f6fae642729aa4684e | PZIDPPUQPLILNV-UHFFFAOYSA-N | WJUFSDZVCOTFON-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | COc1ccc(C=O)cc1OC | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 0.32 | 7 | 6.68 | 2.084873 | {
"nontransfer": 0.9879678023739557,
"transfer": 0.012032197626044296
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 6.68 | 3.204032 | 0.012032 | 2.084873 | 0.012032 | 0.987968 | mixed_v10_record_level | 0 | true | 0.333333 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | WJUFSDZVCOTFON-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "7.00",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 7,
"aggregate_max": 7,
"aggregate_q1": 7,
"aggregate_q3": 7
} | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"7.00","pmid":"32214193","qualifying_conditions":null,"smiles":"COc1ccc(C=O)cc1OC","source_index":111417,"source_record_id":"111417","source_smiles":"COc1ccc(C=O)cc1OC","species":... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_8ab968c8d57d4479bb8334600284f380 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc(C=O)ccc1OC(C)=O</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 2b exhibited an apparent permeability (Papp) value of 4.70 x 10^-6 in the BBB... | (B) | train | 2e85399252ae8a4e365485a7ec801fe0bd03eab3d1f12b68f2f01158a081fb5e | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:5e8b9ea723307a23d132f56a57c80726f0c0dea7556cc9b3162593569d42a2d4 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:5e8b9ea723307a23d132f56a57c80726f0c0dea7556cc9b3162593569d42a2d4 | PZIDPPUQPLILNV-UHFFFAOYSA-N | PZSJOBKRSVRODF-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | COc1cc(C=O)ccc1OC(C)=O | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 0.32 | 4.7 | 4.38 | 2.084873 | {
"nontransfer": 0.9004015836842136,
"transfer": 0.09959841631578639
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 4.38 | 2.100847 | 0.099598 | 2.084873 | 0.099598 | 0.900402 | mixed_v10_record_level | 0 | true | 0.282609 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | PZSJOBKRSVRODF-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.70",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.7,
"aggregate_max": 4.7,
"aggregate_q1": 4.7,
"aggregate_q3": 4.... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"4.70","pmid":"32214193","qualifying_conditions":null,"smiles":"COc1cc(C=O)ccc1OC(C)=O","source_index":111418,"source_record_id":"111418","source_smiles":"COc1cc(C=O)ccc1OC(C)=O",... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_543c85608e494d8cb127d89581b9b0f5 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCc1ccc(O)c(OC)c1</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Eugenol (compound 5) exhibited an apparent permeability (Papp) value of 3.98 x 10^-6 in t... | (B) | train | 1abc613bb0f35441974eb1b16784146d7f9c1ee41db39bb7a4b6a5a825699060 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:7c30009b749626517a86c4a6d5faff9ca7ca35170ed281e9cc155153a3610812 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:7c30009b749626517a86c4a6d5faff9ca7ca35170ed281e9cc155153a3610812 | PZIDPPUQPLILNV-UHFFFAOYSA-N | RRAFCDWBNXTKKO-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCc1ccc(O)c(OC)c1 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 0.32 | 3.98 | 3.66 | 2.084873 | {
"nontransfer": 0.8192101118792063,
"transfer": 0.1807898881207936
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 3.66 | 1.755503 | 0.18079 | 2.084873 | 0.18079 | 0.81921 | mixed_v10_record_level | 0 | true | 0.657143 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | RRAFCDWBNXTKKO-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.98",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.98,
"aggregate_max": 3.98,
"aggregate_q1": 3.98,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"3.98","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCc1ccc(O)c(OC)c1","source_index":111427,"source_record_id":"111427","source_smiles":"C=CCc1ccc(O)c(OC)c1","speci... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_38b319f573f342dd8975e3f1b35b95f6 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc(CO)ccc1OC(C)=O</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 3b exhibited an apparent permeability (Papp) value of 3.67 x 10^-6 in the BBB ... | (B) | train | 167b036a8496a5ae84155075fbdf2dd6aa5e75f4cdd1790286e512981407cfc6 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:b1eab809b55fe4c5e57e650c9c2cedd418a3f9a61f6dbb4f1385d030b90fb290 | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:b1eab809b55fe4c5e57e650c9c2cedd418a3f9a61f6dbb4f1385d030b90fb290 | PZIDPPUQPLILNV-UHFFFAOYSA-N | XSLCJVWNAYMBLQ-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | COc1cc(CO)ccc1OC(C)=O | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 0.32 | 3.67 | 3.35 | 2.084873 | {
"nontransfer": 0.7709396992131454,
"transfer": 0.22906030078685455
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 3.35 | 1.606812 | 0.22906 | 2.084873 | 0.22906 | 0.77094 | mixed_v10_record_level | 0 | true | 0.372093 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | XSLCJVWNAYMBLQ-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "3.67",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 3.67,
"aggregate_max": 3.67,
"aggregate_q1": 3.67,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"3.67","pmid":"32214193","qualifying_conditions":null,"smiles":"COc1cc(CO)ccc1OC(C)=O","source_index":111422,"source_record_id":"111422","source_smiles":"COc1cc(CO)ccc1OC(C)=O","s... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_ab797d26c40644b3abdc5bf261ee25a5 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C=CCOc1ccc(CO)cc1OC</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Compound 3c exhibited an apparent permeability (Papp) value of 4.74 x 10^-6 in the BBB mo... | (B) | train | ed1213b0c2ad3b12824b080040c5a7f6941bcda80fad45f202d0250c71b45f86 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:cb192908ba4d269df7f9a5cead65ec180a4a9a47d2c8832acf0790d51e2d85ee | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:cb192908ba4d269df7f9a5cead65ec180a4a9a47d2c8832acf0790d51e2d85ee | PZIDPPUQPLILNV-UHFFFAOYSA-N | FNSLUZHVYUWUGY-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | C=CCOc1ccc(CO)cc1OC | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 0.32 | 4.74 | 4.42 | 2.084873 | {
"nontransfer": 0.9037902185967196,
"transfer": 0.09620978140328036
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 4.42 | 2.120033 | 0.09621 | 2.084873 | 0.09621 | 0.90379 | mixed_v10_record_level | 0 | true | 0.742857 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | FNSLUZHVYUWUGY-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.74",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.74,
"aggregate_max": 4.74,
"aggregate_q1": 4.74,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"4.74","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CO)cc1OC","source_index":111423,"source_record_id":"111423","source_smiles":"C=CCOc1ccc(CO)cc1OC","speci... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_ad632e2a486d40cc8570141b8de2b7da | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1cc(C=O)ccc1O</SMILES>
- Assay model: BBB
- Endpoint: Papp
- Supporting evidence: Vanillin (compound 2) exhibited an apparent permeability (Papp) value of 6.15 x 10^-6 in the... | (B) | train | 39712c1e5606545c0b2246e6ad0f9e1e915d66c6cd1a015304fea766895a7197 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:ef3fcb64a7dedde4babd1dcd5e990af1e1d6f5523d116523159b236df4fcb73c | bbb_martins:c3666da37782d856ceff9c17e6cc5ffc06abca0712d6d4d621855b1312f5447d | bbb_martins:ef3fcb64a7dedde4babd1dcd5e990af1e1d6f5523d116523159b236df4fcb73c | PZIDPPUQPLILNV-UHFFFAOYSA-N | MWOOGOJBHIARFG-UHFFFAOYSA-N | C=CCOc1ccc(CC=C)cc1OC | COc1cc(C=O)ccc1O | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | [
"assay_model=BBB",
"endpoint_name=Papp",
"unit_text=10^-6"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | far | 0.32 | 6.15 | 5.83 | 2.084873 | {
"nontransfer": 0.9732124861185586,
"transfer": 0.026787513881441453
} | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"papp\",\"10^-6\",\"__unknown__\",\"bbb\",\"__unknown__\",\"no_reported_external_condition\",\"L3\"]... | 5.83 | 2.796333 | 0.026788 | 2.084873 | 0.026788 | 0.973212 | mixed_v10_record_level | 0 | true | 0.27907 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition","L3"] | PZIDPPUQPLILNV-UHFFFAOYSA-N | MWOOGOJBHIARFG-UHFFFAOYSA-N | c1ccccc1 | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"aggregate_q3":... | {
"aggregation_method": "individual_record",
"display_measurement_text": "6.15",
"display_unit_text": "10^-6",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 6.15,
"aggregate_max": 6.15,
"aggregate_q1": 6.15,
"aggregate_q3":... | 20 | 20 | 20 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"0.32","pmid":"32214193","qualifying_conditions":null,"smiles":"C=CCOc1ccc(CC=C)cc1OC","source_index":111430,"source_record_id":"111430","source_smiles":"C=CCOc1ccc(CC=C)cc1OC","s... | {"assay_model":"BBB","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Papp","extra_details":null,"measurement_text":"6.15","pmid":"32214193","qualifying_conditions":null,"smiles":"COc1cc(C=O)ccc1O","source_index":111416,"source_record_id":"111416","source_smiles":"COc1cc(C=O)ccc1O","species":nu... | L3 | passive_permeability | sr_d91f50517c7e427081c0c9de2d9913db | sr_06dc3055718d430dabddc0924d9fc223 | ["direct_bbb","papp","10^-6","__unknown__","bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Cl.Oc1ccc2oc(-c3ncc[nH]3)cc2c1</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: poor_penetration
- Endpoint: Pe
- Extra details: The presence of a hydroxyl group was ... | (A) | train | cb570d8a1118748490107539ff82e55dd552cc73b575cce8f4a9fd6bce7d9310 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:a0e22300bf9e8fd19e9c11bb49e1a33613f18ce3684a605b167f73e9cea0fd47 | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:a0e22300bf9e8fd19e9c11bb49e1a33613f18ce3684a605b167f73e9cea0fd47 | UEODAJCUTWAUHT-UHFFFAOYSA-N | MQNGYVLSMBRUEO-UHFFFAOYSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | Cl.Oc1ccc2oc(-c3ncc[nH]3)cc2c1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 9.54 | 0.32 | 9.22 | 9.454589 | {
"nontransfer": 0.487596468295031,
"transfer": 0.512403531704969
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown__\",\"no_reported_... | 9.22 | 0.975188 | 0.512404 | 9.454589 | 0.512404 | 0.487596 | mixed_v10_record_level | 1 | false | 0.150685 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | MQNGYVLSMBRUEO-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | c1ccc2oc(-c3ncc[nH]3)cc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "0.32 ± 0.1",
"display_unit_text": "10^-6 cm s^-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0.32,
"aggregate_max": 0.32,
"aggregate_q1": 0.32,
"... | 702 | 656 | 594 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"PAMPA-BBB assay","bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":null,"measurement_text":"9.54 ± 0.089","pmid":"31437780","qualifying_conditions":null,"smiles":"COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1","source_index":114097,"source_record_id":"114... | {"assay_model":"PAMPA-BBB","bbb_permeability_label":"poor_penetration","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":"The presence of a hydroxyl group was noted to increase polarity and decrease permeability.","measurement_text":"0.32 ± 0.1","pmid":"34118720","qualifying_conditions":null,"smiles":"Cl.... | L3 | passive_permeability | sr_09153565b2d648e2a4ef789c4a018bf0 | sr_7d44a81e782c4d7e9959356212b13449 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCS(=O)(=O)c1ccc(-c2cccc(NC3c4ccccc4-c4ccccc43)c2)cc1</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: high_permeability
- BBB transport label: passive_diffusion
- En... | (A) | train | 69b3c45fa5e3021e80ec8da3ffabd10e22c768a0a19e09792b7401453a4b5efe | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:f98d4828f995e3afdfa6dfc2a8cf13811306a6738823957308c0b237e8f0d4f9 | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:f98d4828f995e3afdfa6dfc2a8cf13811306a6738823957308c0b237e8f0d4f9 | UEODAJCUTWAUHT-UHFFFAOYSA-N | BFRBAOHJERHZIG-UHFFFAOYSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | CCS(=O)(=O)c1ccc(-c2cccc(NC3c4ccccc4-c4ccccc43)c2)cc1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 9.54 | 18.74 | 9.2 | 9.454589 | {
"nontransfer": 0.4865394887600625,
"transfer": 0.5134605112399375
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown__\",\"no_reported_... | 9.2 | 0.973072 | 0.513461 | 9.454589 | 0.513461 | 0.486539 | mixed_v10_record_level | 1 | false | 0.109756 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | BFRBAOHJERHZIG-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | c1ccc(-c2cccc(NC3c4ccccc4-c4ccccc43)c2)cc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "18.74",
"display_unit_text": "x 10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 18.74,
"aggregate_max": 18.74,
"aggregate_q1": 18.74,
"ag... | 702 | 656 | 594 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"PAMPA-BBB assay","bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":null,"measurement_text":"9.54 ± 0.089","pmid":"31437780","qualifying_conditions":null,"smiles":"COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1","source_index":114097,"source_record_id":"114... | {"assay_model":"PAMPA-BBB","bbb_permeability_label":"high_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":"Pe","extra_details":null,"measurement_text":"18.74","pmid":"29935095","qualifying_conditions":null,"smiles":"CCS(=O)(=O)c1ccc(-c2cccc(NC3c4ccccc4-c4ccccc43)c2)cc1","source_index":122821,"so... | L3 | passive_permeability | sr_09153565b2d648e2a4ef789c4a018bf0 | sr_03cc122856d34367ad53052c2d56aab8 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>Oc1ccc(-c2cc3cccc(O)c3o2)c2cccnc12</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: permeable
- BBB transport label: passive_diffusion
- Endpoint: Pe
- Extra details:... | (A) | train | a4570d2477e1821f5872f5276d45918007aba4f3dfd4e1883454d7d931d90b59 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:5a17abaa3c457cf6fc1c3f3106921f002f03dbc9612aa6ecbcd3f82970da5137 | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:5a17abaa3c457cf6fc1c3f3106921f002f03dbc9612aa6ecbcd3f82970da5137 | UEODAJCUTWAUHT-UHFFFAOYSA-N | XDDANCPGMCWEBK-UHFFFAOYSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | Oc1ccc(-c2cc3cccc(O)c3o2)c2cccnc12 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 9.54 | 14.5 | 4.96 | 9.454589 | {
"nontransfer": 0.2787291847022897,
"transfer": 0.7212708152977103
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown__\",\"no_reported_... | 4.96 | 0.524613 | 0.721271 | 9.454589 | 0.721271 | 0.278729 | mixed_v10_record_level | 1 | true | 0.157895 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | XDDANCPGMCWEBK-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | c1ccc2oc(-c3cccc4ncccc34)cc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "14.5 ± 0.5",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 14.5,
"aggregate_max": 14.5,
"aggregate_q1": 14.5,
"ag... | 702 | 656 | 594 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"PAMPA-BBB assay","bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":null,"measurement_text":"9.54 ± 0.089","pmid":"31437780","qualifying_conditions":null,"smiles":"COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1","source_index":114097,"source_record_id":"114... | {"assay_model":"PAMPA-BBB","bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":"Pe","extra_details":"Permeabilities Pe > 4.7 × 10-6 cm s-1 are considered capable of crossing the BBB by passive diffusion.","measurement_text":"14.5 ± 0.5","pmid":"26473791","qualifying_conditions... | L3 | passive_permeability | sr_09153565b2d648e2a4ef789c4a018bf0 | sr_a390cc83ffb1403a83d9be2af4a45e12 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C#CCOc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: permeable
- Endpoint: Pe
- Extra details: The prediction was listed as... | (A) | train | 02337abf9a9561acd8d08468390f6e490fd6f869541ed1a70187f3dbf936103f | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:119e7444e230fb2cc3e3bac14fe4a0780e200784f7bb77f16fc6ac8b372878a0 | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:119e7444e230fb2cc3e3bac14fe4a0780e200784f7bb77f16fc6ac8b372878a0 | UEODAJCUTWAUHT-UHFFFAOYSA-N | PIGYQQPXQAJXSD-ZRDIBKRKSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | C#CCOc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 9.54 | 14.7 | 5.16 | 9.454589 | {
"nontransfer": 0.2873137346118445,
"transfer": 0.7126862653881555
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown__\",\"no_reported_... | 5.16 | 0.545767 | 0.712686 | 9.454589 | 0.712686 | 0.287314 | mixed_v10_record_level | 1 | true | 0.188889 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | PIGYQQPXQAJXSD-ZRDIBKRKSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | O=C(C=Cc1ccccc1)N1CCC(Cc2ccccc2)CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "14.7 ± 0.76",
"display_unit_text": "10^-6 cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 14.7,
"aggregate_max": 14.7,
"aggregate_q1": 14.7,
"ag... | 702 | 656 | 594 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"PAMPA-BBB assay","bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":null,"measurement_text":"9.54 ± 0.089","pmid":"31437780","qualifying_conditions":null,"smiles":"COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1","source_index":114097,"source_record_id":"114... | {"assay_model":"PAMPA-BBB","bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":"The prediction was listed as CNS+.","measurement_text":"14.7 ± 0.76","pmid":"35549612","qualifying_conditions":null,"smiles":"C#CCOc1ccc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC","source_index":96... | L3 | passive_permeability | sr_09153565b2d648e2a4ef789c4a018bf0 | sr_fbf65eb9a1ad41ac82a5165092bd7a35 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCNC(=S)Nc1cc(-n2cnc(CN3CCN(C)CC3)c2)ncn1</SMILES>
- Assay model: PAMPA-BBB Assay
- Endpoint: Pe
- Extra details: Prediction: CNS± (uncertain BBB permeation).
- Supporting evide... | (A) | train | 6ec491a4abf72b79c9f6e8391e8640485ff8364253d0fef0d8de994047378083 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:33d56df5a7aeb2afcaa5767b862c81be235789302e38b6f255bca0ea98d1cc6d | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:33d56df5a7aeb2afcaa5767b862c81be235789302e38b6f255bca0ea98d1cc6d | UEODAJCUTWAUHT-UHFFFAOYSA-N | HKYGYTXRCBZVKF-UHFFFAOYSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | CCNC(=S)Nc1cc(-n2cnc(CN3CCN(C)CC3)c2)ncn1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | [
"assay_model=PAMPA-BBB Assay",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 9.54 | 1.95 | 7.59 | 9.454589 | {
"nontransfer": 0.4026512231397231,
"transfer": 0.5973487768602769
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown__\",\"no_reported_... | 7.59 | 0.802785 | 0.597349 | 9.454589 | 0.597349 | 0.402651 | mixed_v10_record_level | 1 | false | 0.122222 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | HKYGYTXRCBZVKF-UHFFFAOYSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | c1cc(-n2cnc(CN3CCNCC3)c2)ncn1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "1.95 ± 0.08",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1.95,
"aggregate_max": 1.95,
"aggregate_q1": 1.95,
"a... | 702 | 656 | 594 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"PAMPA-BBB assay","bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":null,"measurement_text":"9.54 ± 0.089","pmid":"31437780","qualifying_conditions":null,"smiles":"COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1","source_index":114097,"source_record_id":"114... | {"assay_model":"PAMPA-BBB Assay","bbb_permeability_label":null,"bbb_transport_label":null,"endpoint_name":"Pe","extra_details":"Prediction: CNS± (uncertain BBB permeation).","measurement_text":"1.95 ± 0.08","pmid":"27552582","qualifying_conditions":null,"smiles":"CCNC(=S)Nc1cc(-n2cnc(CN3CCN(C)CC3)c2)ncn1","source_index... | L3 | passive_permeability | sr_09153565b2d648e2a4ef789c4a018bf0 | sr_23f6c6796bc04b2fb13a88a4dbc5b600 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: high_permeability
- Endpoint: Pe
- Extra details: Prediction: CN... | (A) | train | d7d571e33181c9e6cbb616c3b9caedf05441ae55b7100bf47a1658ba409084d6 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:3aece192c9b5268cf3a18cd58ca7fe1ece273b4a405916628818193c0b2ad0fc | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:3aece192c9b5268cf3a18cd58ca7fe1ece273b4a405916628818193c0b2ad0fc | UEODAJCUTWAUHT-UHFFFAOYSA-N | GSDSWSVVBLHKDQ-JTQLQIEISA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 9.54 | 13.5 | 3.96 | 9.454589 | {
"nontransfer": 0.2382475227937808,
"transfer": 0.7617524772062192
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown__\",\"no_reported_... | 3.96 | 0.418844 | 0.761752 | 9.454589 | 0.761752 | 0.238248 | mixed_v10_record_level | 1 | true | 0.146067 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | GSDSWSVVBLHKDQ-JTQLQIEISA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | O=c1ccn2c3c(c(N4CCNCC4)ccc13)OCC2 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "13.5 ± 0.4 × 10-6",
"display_unit_text": "cm/s",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 13.5,
"aggregate_max": 13.5,
"aggregate_q1": 13.5,
"ag... | 702 | 656 | 594 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"PAMPA-BBB assay","bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":null,"measurement_text":"9.54 ± 0.089","pmid":"31437780","qualifying_conditions":null,"smiles":"COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1","source_index":114097,"source_record_id":"114... | {"assay_model":"PAMPA-BBB","bbb_permeability_label":"high_permeability","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":"Prediction: CNS +","measurement_text":"13.5 ± 0.4 × 10-6","pmid":"30921741","qualifying_conditions":null,"smiles":"C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23","source_index"... | L3 | passive_permeability | sr_09153565b2d648e2a4ef789c4a018bf0 | sr_db28b91ffb93442c9e209ca6bb44d22d | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>O=S(=O)(/C=C/c1ccc(O)c(O)c1)CC1CCCCO1</SMILES>
- Assay model: PAMPA-BBB
- BBB permeability label: good_penetration
- Endpoint: Pe
- Supporting evidence: Compound 6.26 showed a P... | (A) | train | 63ce064e361d22ae67f0f982a864c62622718e5d57178f8c73362b7294734ece | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:e78b9589ebb25c19ce10455930dfc1ca4c7f6451a4ab8b924f245a327129bf1e | bbb_martins:2d04e78fdc86df46ccb0ad72733a9f7c1e78b1698c725c3ac3ab627540b3be40 | bbb_martins:e78b9589ebb25c19ce10455930dfc1ca4c7f6451a4ab8b924f245a327129bf1e | UEODAJCUTWAUHT-UHFFFAOYSA-N | QUVQFLNIVOLGRA-SOFGYWHQSA-N | COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1 | O=S(=O)(/C=C/c1ccc(O)c(O)c1)CC1CCCCO1 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=PAMPA-BBB assay",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | [
"assay_model=PAMPA-BBB",
"endpoint_name=Pe",
"unit_text=10^-6 cm/s"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | null | null | near | 9.54 | 4.3 | 5.24 | 9.454589 | {
"nontransfer": 0.290791399156468,
"transfer": 0.709208600843532
} | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | L3 | continuous | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L3",
"measurement_kind": "continuous",
"query_condition_group": "[\"direct_bbb\",\"apparent_permeability\",\"10^-6 cm/s\",\"__unknown__\",\"pampa-bbb\",\"__unknown__\",\"no_reported_... | 5.24 | 0.554228 | 0.709209 | 9.454589 | 0.709209 | 0.290791 | mixed_v10_record_level | 1 | true | 0.095238 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition","L3"] | UEODAJCUTWAUHT-UHFFFAOYSA-N | QUVQFLNIVOLGRA-SOFGYWHQSA-N | O=C(c1ccccc1)N1CCN(c2nc3ccccc3o2)CC1 | O=S(=O)(C=Cc1ccccc1)CC1CCCCO1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "9.54 ± 0.089",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 9.54,
"aggregate_max": 9.54,
"aggregate_q1": 9.54,
"... | {
"aggregation_method": "individual_record",
"display_measurement_text": "4.30 ± 0.11",
"display_unit_text": "10-6 cm s-1",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 4.3,
"aggregate_max": 4.3,
"aggregate_q1": 4.3,
"aggr... | 702 | 656 | 594 | id | train_and_validation_exact_bucket.v23 | identity | {"assay_model":"PAMPA-BBB assay","bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":null,"measurement_text":"9.54 ± 0.089","pmid":"31437780","qualifying_conditions":null,"smiles":"COc1cccc(C(=O)N2CCN(c3nc4cc(N)ccc4o3)CC2)c1","source_index":114097,"source_record_id":"114... | {"assay_model":"PAMPA-BBB","bbb_permeability_label":"good_penetration","bbb_transport_label":null,"endpoint_name":"Pe","extra_details":null,"measurement_text":"4.30 ± 0.11","pmid":"30928712","qualifying_conditions":null,"smiles":"O=S(=O)(/C=C/c1ccc(O)c(O)c1)CC1CCCCO1","source_index":160188,"source_record_id":"160188","... | L3 | passive_permeability | sr_09153565b2d648e2a4ef789c4a018bf0 | sr_8431b11b556f48c9862710883477b504 | ["direct_bbb","apparent_permeability","10^-6 cm/s","__unknown__","pampa-bbb","__unknown__","no_reported_external_condition"] |
End of preview. Expand in Data Studio
BBB V23.2.3: temperature0.5 with empirical binary targets
L3–L5 use threshold1.0 SD and temperature0.5. Continuous probability is
sigmoid((1 - standardized_canonical_value_difference) / 0.5).
Binary match probability is the mean continuous near-pair probability; mismatch probability is the mean continuous far-pair probability, separately by source. Near means distance<=1 SD. The fit pools realized continuous TRAIN pairs across the balanced L3/L4/L5 releases, all under the same1.0/0.5 policy. No validation rows enter this fit. This replaces the previous frozen all-five-level0.4/0.1 binary estimates. Counts and fitting-input hashes are in calibration.json.
Both continuous and binary soft targets are updated in training and validation. Pair identities/order, degree96 balanced sampling, global parent caps, prompts, record splits, UID/level buckets, reviewed raw/log geometry and SDs, hard labels, gold query/reference values and ranking candidate pools remain unchanged. Calibration.json changes only its empirical_binary_targets table; all rows reference its new hash. Validation soft-target losses therefore change, while the fixed gold values for KNN MAE and categorical F1 remain unchanged.
This is a requested ablation, not a sweep winner. Previous versions remain intact.
Reproduce with python -m assay_transfer.record_level.v23_2_3.build from the
repository root using openrlhf_tfv4. Full-row assertions verify each output.
Dataset: L3 Rows: {'train': 300120, 'validation_ranking': 1050}
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