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>[Na]</SMILES>
- BBB transport label: transporter_mediated
- Extra details: Carrier-mediated processes include Na,K-ATPase, sodium-hydrogen exchange, and sodium-chloride cotransp... | (A) | train | ba0cf443592814062857418e16d6969568187cd3f180cc9d6c24e25b0d851bc3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:02845531470eedb8bee058b58cd2a825f197e6417a07cac9dcd75a83d7c82011 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:02845531470eedb8bee058b58cd2a825f197e6417a07cac9dcd75a83d7c82011 | *C(C)=O | FKNQFGJONOIPTF-UHFFFAOYSA-N | *C(C)=O | [Na] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | FKNQFGJONOIPTF-UHFFFAOYSA-N | parent:*C(C)=O | parent:FKNQFGJONOIPTF-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"transporter_mediated","endpoint_name":null,"extra_details":"Carrier-mediated processes include Na,K-ATPase, sodium-hydrogen exchange, and sodium-chloride cotransport systems.","measurement_text":null,"pmid":"2772985","qualifying_cond... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_834c041673e2441fba8d7cf0cfd14a4f | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</SMILES>
- Supporting evidence: The blood brain barrier limits cholesterol influx from the blood i... | (A) | train | 11303e668cea6de83e7b6926815df4898d0978ce3a7d7bf7661a9851de4b67fc | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:345648a2488b8b8279c254b6d5ede536c0f7ca7b2f852cced1aac60763fd1ba6 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:345648a2488b8b8279c254b6d5ede536c0f7ca7b2f852cced1aac60763fd1ba6 | *C(C)=O | HVYWMOMLDIMFJA-DPAQBDIFSA-N | *C(C)=O | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.036364 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | HVYWMOMLDIMFJA-DPAQBDIFSA-N | parent:*C(C)=O | C1=C2CCCCC2C2CCC3CCCC3C2C1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"restricted","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"21549568","qualifying_conditions":null,"smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","source_index":211396,"source_re... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_9049d44818514186868e34e00bc2a03c | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NC(N)=NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O</SMILES>
- Extra details: The passage states ADAB has a slow permeation influx rate and i... | (A) | train | 49ed45573263bf8b519558c9a922cf2a79f78993dd1a73ab49113dffbc44b0f2 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:44a70c87379930a058d28261537858ef64e9be7312edf5a7f5faa6bae321087e | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:44a70c87379930a058d28261537858ef64e9be7312edf5a7f5faa6bae321087e | *C(C)=O | MXGJDILSMMVXLA-FSSWDIPSSA-N | *C(C)=O | NC(N)=NCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)N=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.047619 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | MXGJDILSMMVXLA-FSSWDIPSSA-N | parent:*C(C)=O | O=C(CCc1ccccc1)NCC(=O)NCCc1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The passage states ADAB has a slow permeation influx rate and its permeation is significantly slower than that of TAPA.","measurement_text":null,"pmid":"15031301","qualifying_conditions":null... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_0e9a6e42c3664714a1ac71373623e1e7 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC</SMILES>
- Supporting evidence: Amisulpride and sulpiride were identified as drugs with low membrane permeability that require carrier... | (A) | train | 3a89354a0c6dbcce593360edfd6ee337f395e3ccb2219278dad3b68ee7d1482b | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:bee4342fc17e1eaf021b627f8df5bdeef6d5d19d819ba7fae8578f60b3ed8204 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:bee4342fc17e1eaf021b627f8df5bdeef6d5d19d819ba7fae8578f60b3ed8204 | *C(C)=O | NTJOBXMMWNYJFB-UHFFFAOYSA-N | *C(C)=O | CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.072727 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | NTJOBXMMWNYJFB-UHFFFAOYSA-N | parent:*C(C)=O | O=C(NCC1CCCN1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"25155823","qualifying_conditions":null,"smiles":"CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC","source_index":20737,"source_record_id":"20737","source_smiles... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_a2bcb7eb7f6d4efd89e2ca0437accd4e | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__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[N+](C)(C)CCO</SMILES>
- BBB transport label: transporter_mediated
- Extra details: Transport is mediated by the high affinity choline transporter (CHT) and the vesicular acety... | (A) | train | 9a1dc6fc1deb97a5c41986bf1b6db7fedaa5438bd8858ea20ea0e3d6761d9287 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:8dee63f92ab8abd974bb2a66309c824f5dbe63dde68e1c64870e4c87726c19fc | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:8dee63f92ab8abd974bb2a66309c824f5dbe63dde68e1c64870e4c87726c19fc | *C(C)=O | OEYIOHPDSNJKLS-UHFFFAOYSA-N | *C(C)=O | C[N+](C)(C)CCO | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.111111 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | OEYIOHPDSNJKLS-UHFFFAOYSA-N | parent:*C(C)=O | parent:OEYIOHPDSNJKLS-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
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} | {
"aggregation_method": "individual_record",
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} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"impermeable","bbb_transport_label":"transporter_mediated","endpoint_name":null,"extra_details":"Transport is mediated by the high affinity choline transporter (CHT) and the vesicular acetylcholine transporter (VAChT).","measurement_text":null,"pmid":"20690647","qualifying_c... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_8c4eb05600c24e17b97f9cb80eee879c | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__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=C(O)[C@@H]1CCCN1</SMILES>
- Supporting evidence: On the other hand, entry of small amino acid such as alanine, glycine, proline, and γ-aminobutyric acid (GABA) is restricted o... | (A) | train | 016041374d1344ffe6c90789b7d858ecd96c805a674d67d16fd1411c8858a78d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:1c97e4feeead4c432a6773b46ddf4337033c5511d234565603bba1e69d42c72c | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:1c97e4feeead4c432a6773b46ddf4337033c5511d234565603bba1e69d42c72c | *C(C)=O | ONIBWKKTOPOVIA-BYPYZUCNSA-N | *C(C)=O | O=C(O)[C@@H]1CCCN1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.125 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | ONIBWKKTOPOVIA-BYPYZUCNSA-N | parent:*C(C)=O | C1CCNC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
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"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
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} | {
"aggregation_method": "individual_record",
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} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"restricted","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"27355037","qualifying_conditions":null,"smiles":"O=C(O)[C@@H]1CCCN1","source_index":6498,"source_record_id":"6498","source_smiles":"O=C(O)[C@@H]1CCCN1","species"... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_3eee108d26304d1a9449be6bc64655d9 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__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](N)C(=O)O</SMILES>
- Extra details: Described as having limited influx transport across the BBB.
- Supporting evidence: System A substrates, including L-alanine, undergo l... | (A) | train | 12ca432a24fda40e4879611accbac6a470d56da377950c175443e02897cd5040 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:26813e8d5eda7c83bb1046c41a063b3aee0b1fd825e3aeee4ceeb1dd0d4eaf6b | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:26813e8d5eda7c83bb1046c41a063b3aee0b1fd825e3aeee4ceeb1dd0d4eaf6b | *C(C)=O | QNAYBMKLOCPYGJ-REOHCLBHSA-N | *C(C)=O | C[C@H](N)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
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"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.25 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | QNAYBMKLOCPYGJ-REOHCLBHSA-N | parent:*C(C)=O | parent:QNAYBMKLOCPYGJ-REOHCLBHSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Described as having limited influx transport across the BBB.","measurement_text":null,"pmid":"12021389","qualifying_conditions":null,"smiles":"C[C@H](N)C(=O)O","source_index":14081,"source_re... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_adb048d8609046909cb3eb263a2c20c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(=O)CC(N)C(=O)O</SMILES>
- BBB transport label: passive_diffusion
- Extra details: No evidence for the presence of a carrier-mediated transport mechanism.
- Supporting evidenc... | (A) | train | c1a800f71121a65f06261bbeb7dab938bfeb17ffdca235f9a04dd8aab73d7ad8 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:5aa72d809d00b5fb9361d00e49c73f4dc1c2246ed6225eb5b93f58855f2d7dc5 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:5aa72d809d00b5fb9361d00e49c73f4dc1c2246ed6225eb5b93f58855f2d7dc5 | *C(C)=O | QUCHWTCTBHQQDU-UHFFFAOYSA-N | *C(C)=O | CC(=O)CC(N)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.238095 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | QUCHWTCTBHQQDU-UHFFFAOYSA-N | parent:*C(C)=O | parent:QUCHWTCTBHQQDU-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"No evidence for the presence of a carrier-mediated transport mechanism.","measurement_text":null,"pmid":"20573043","qualifying_conditions":null,"smiles":"CC(=O)CC(N)C(=O)O","so... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_a311e1712c934627a581d81bbe715f0e | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NCCc1c[nH]c2ccc(O)cc12</SMILES>
- Supporting evidence: Serotonin crosses the blood-brain barrier poorly and is not responsible for central nervous system effects that are depend... | (A) | train | b8583d291e0a4779251d3e8ba54e38f52c56e334778a7db6f99ffa6c3cd5e051 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:928ce2a20eff266b90b46150227f94ae2e32a48c04fd4855b2d065b7a9f8306d | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:928ce2a20eff266b90b46150227f94ae2e32a48c04fd4855b2d065b7a9f8306d | *C(C)=O | QZAYGJVTTNCVMB-UHFFFAOYSA-N | *C(C)=O | NCCc1c[nH]c2ccc(O)cc12 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.027778 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | QZAYGJVTTNCVMB-UHFFFAOYSA-N | parent:*C(C)=O | c1ccc2[nH]ccc2c1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
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"aggregate_min": 0,
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} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"9255139","qualifying_conditions":null,"smiles":"NCCc1c[nH]c2ccc(O)cc12","source_index":219697,"source_record_id":"219697","source_smiles":"NCCc1c[nH]c2ccc(... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_770e87dc98254e53b00d3d55716fdf1c | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5</SMILES>
- Extra details: The compound possesses structural properties that reduce its rate of ent... | (A) | train | 04373aef8cf91774c321aafee1c5ed19129913ea5d679d07a6726f42c85d8ae8 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:52dc3cb852bfb247cf7c24e1fd4c7f3616ae2ea30ffbd05a82d241a6f8bd03aa | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:52dc3cb852bfb247cf7c24e1fd4c7f3616ae2ea30ffbd05a82d241a6f8bd03aa | *C(C)=O | RQHILGKAOIGUHU-XPLSERNMSA-N | *C(C)=O | COCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.030769 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | RQHILGKAOIGUHU-XPLSERNMSA-N | parent:*C(C)=O | c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314 | {
"aggregation_method": "individual_record",
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} | {
"aggregation_method": "individual_record",
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"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
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"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The compound possesses structural properties that reduce its rate of entry across the BBB relative to traditional mu-opioid agonists.","measurement_text":null,"pmid":"28778859","qualifying_co... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_63f92a07a14b4c23b7902b81a019fa92 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O</SMILES>
- BBB transport label: transporter_mediated
- Extra details: Transported via carrier-mediated transport (CMT), but delivery effici... | (A) | train | b541c4b58717e6d7ac3f28ffae7dc0349814f9de6518aa7998fcabfdbcfa0370 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:138edb4009f5c05ee4a47e33bea758a28c2251d38bd8d6b2368c08c7b742c792 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:138edb4009f5c05ee4a47e33bea758a28c2251d38bd8d6b2368c08c7b742c792 | *C(C)=O | SGDBTWWWUNNDEQ-LBPRGKRZSA-N | *C(C)=O | N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.111111 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | SGDBTWWWUNNDEQ-LBPRGKRZSA-N | parent:*C(C)=O | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
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"aggregate_q1": 0,
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} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"transporter_mediated","endpoint_name":null,"extra_details":"Transported via carrier-mediated transport (CMT), but delivery efficiency is limited.","measurement_text":null,"pmid":"36109754","qualifying_conditions":null,"smiles":"N[C@@... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_635da6808c47403d86b3c81732b633d7 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NCC1(CC(=O)O)CCCCC1</SMILES>
- BBB transport label: transporter_mediated
- Extra details: Transported via carrier-mediated transport (CMT), but delivery efficiency is limited.
-... | (A) | train | f6ffbc2221281b0dd2fd72140c72f20633b7000d2e308529e3e64dd035f79e47 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:e7dfacee71f2f2da412d840b52076970508b6002c2ae82cea4682b7dc56914f0 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:e7dfacee71f2f2da412d840b52076970508b6002c2ae82cea4682b7dc56914f0 | *C(C)=O | UGJMXCAKCUNAIE-UHFFFAOYSA-N | *C(C)=O | NCC1(CC(=O)O)CCCCC1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.111111 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | UGJMXCAKCUNAIE-UHFFFAOYSA-N | parent:*C(C)=O | C1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"transporter_mediated","endpoint_name":null,"extra_details":"Transported via carrier-mediated transport (CMT), but delivery efficiency is limited.","measurement_text":null,"pmid":"36109754","qualifying_conditions":null,"smiles":"NCC1(... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_4c56904f0a6b41f49746b7c9e3da4e08 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N[C@@H](CCC(=O)[O-])C(=O)[O-]</SMILES>
- BBB transport label: transporter_mediated
- Extra details: Influx is mediated by a low capacity glutamate carrier on the luminal membran... | (A) | train | b7a679f26052de98acc396bd31a1e4bf25a62c4b45c2ff1762ed352d78e58fad | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:82ee1b10be97ea944d36c3a6d255ca299d830b53f38ca569e69f53f3c91048ce | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:82ee1b10be97ea944d36c3a6d255ca299d830b53f38ca569e69f53f3c91048ce | *C(C)=O | WHUUTDBJXJRKMK-VKHMYHEASA-N | *C(C)=O | N[C@@H](CCC(=O)[O-])C(=O)[O-] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.130435 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | WHUUTDBJXJRKMK-VKHMYHEASA-N | parent:*C(C)=O | parent:WHUUTDBJXJRKMK-VKHMYHEASA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"transporter_mediated","endpoint_name":null,"extra_details":"Influx is mediated by a low capacity glutamate carrier on the luminal membrane of endothelial cells.","measurement_text":null,"pmid":"22949847","qualifying_conditions":null,... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_deedc83e2ed94546ba2c622fd9547fd0 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O</SMILES>
- BBB transport label: transporter_mediated
- Extra details: Transported via carrier-mediated transport (CMT), but delivery efficiency is... | (A) | train | 76ce1567cb521a4caee75e035cf66e8330d6da97fdd13e7cbb600b27a8626963 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:9bb4220be13d3adad3ee86d2c81cf6cfb053a82a3623379ca8d6e2788ff827bf | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:9bb4220be13d3adad3ee86d2c81cf6cfb053a82a3623379ca8d6e2788ff827bf | *C(C)=O | WTDRDQBEARUVNC-LURJTMIESA-N | *C(C)=O | N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.129032 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | WTDRDQBEARUVNC-LURJTMIESA-N | parent:*C(C)=O | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"transporter_mediated","endpoint_name":null,"extra_details":"Transported via carrier-mediated transport (CMT), but delivery efficiency is limited.","measurement_text":null,"pmid":"36109754","qualifying_conditions":null,"smiles":"N[C@@... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_baf691270f994a95aca75e411e3abf44 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NCCS(=O)(=O)O</SMILES>
- BBB transport label: influx_substrate
- Extra details: Transport is mediated by the TauT (taurine transporter) system.
- Supporting evidence: Taurine ca... | (A) | train | 4cdae797878191a0db98e9225bb2bcda69daf2573caa29dce8ab89a0f2c4b992 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:87b97f09d4b7846bc786fdf1d1c9fe4ec4a455d9e25f2bc0503c313bf4d89e70 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:87b97f09d4b7846bc786fdf1d1c9fe4ec4a455d9e25f2bc0503c313bf4d89e70 | *C(C)=O | XOAAWQZATWQOTB-UHFFFAOYSA-N | *C(C)=O | NCCS(=O)(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.1 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | XOAAWQZATWQOTB-UHFFFAOYSA-N | parent:*C(C)=O | parent:XOAAWQZATWQOTB-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"influx_substrate","endpoint_name":null,"extra_details":"Transport is mediated by the TauT (taurine transporter) system.","measurement_text":null,"pmid":"24281261","qualifying_conditions":null,"smiles":"NCCS(=O)(=O)O","source_index":9... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_e2624aa7d2284e269788b1ec418925af | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NCC(=O)CCC(=O)O</SMILES>
- Supporting evidence: The influx of δ-aminolaevulinic acid (δ-ALA) into the brain is reported to be limited.
- Known source measurement: impermeable
- ... | (A) | train | 57ad15d6c9477f690874a104a11855088334a06a8c83131a968b9d6fd16b5d36 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:61c195e9050f0615d7eecc32eebeb96eaa421bec3dd20a22f92ea942bcaafa56 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:61c195e9050f0615d7eecc32eebeb96eaa421bec3dd20a22f92ea942bcaafa56 | *C(C)=O | ZGXJTSGNIOSYLO-UHFFFAOYSA-N | *C(C)=O | NCC(=O)CCC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.142857 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | ZGXJTSGNIOSYLO-UHFFFAOYSA-N | parent:*C(C)=O | parent:ZGXJTSGNIOSYLO-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
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"source_record_count": 1,
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"aggregate_min": 0,
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} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"479886","qualifying_conditions":null,"smiles":"NCC(=O)CCC(=O)O","source_index":274959,"source_record_id":"274959","source_smiles":"NCC(=O)CCC(=O)O","specie... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_a5ab16e70ff34ebf86ab1396805198f4 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O</SMILES>
- BBB tra... | (A) | train | 0958d28957fb41e2518580febc60d41f982ae52c8492752182a488341baf0b8d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:69c631572f73a780b89ea0ed4ec9a4b282963271a1bb4d94548012370bad774e | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:69c631572f73a780b89ea0ed4ec9a4b282963271a1bb4d94548012370bad774e | *C(C)=O | ANIAZGVDEUQPRI-ZJQCGQFWSA-N | *C(C)=O | CC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.090909 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | ANIAZGVDEUQPRI-ZJQCGQFWSA-N | parent:*C(C)=O | parent:ANIAZGVDEUQPRI-ZJQCGQFWSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"lack of active uptake transport","measurement_text":null,"pmid":"26895981","qualifying_conditions":null,"smiles":"CC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCN... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_b2b0bde0c7274fa98e384e0ea2168913 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC</SMILES>
- Supporting evidence: Amisulpride and sulpiride were identified as drugs with low membrane permeability that require carrier-med... | (A) | train | ac824da95c5491386aa3a73afd793733103b943e41bc745e49dc87789b95fe28 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:9af3478627c0c9e932e20411056c73465ba6b9801d2c82fda971ec092a7b8f7d | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:9af3478627c0c9e932e20411056c73465ba6b9801d2c82fda971ec092a7b8f7d | *C(C)=O | BGRJTUBHPOOWDU-UHFFFAOYSA-N | *C(C)=O | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.074074 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | BGRJTUBHPOOWDU-UHFFFAOYSA-N | parent:*C(C)=O | O=C(NCC1CCCN1)c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"25155823","qualifying_conditions":null,"smiles":"CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC","source_index":20738,"source_record_id":"20738","source_smiles":"C... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_28aaa8582c9345ac8c02954adec55c9b | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NCCCC(=O)O</SMILES>
- Supporting evidence: On the other hand, entry of small amino acid such as alanine, glycine, proline, and γ-aminobutyric acid (GABA) is restricted or contro... | (A) | train | c6fcddb551666c521fece53c3ab086f89533fcf4f67edd1bd8a637ea33494c01 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:77393027f7a6b44fe583bbaced61ea8251b07f3ed512b62367e3c54fea698945 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:77393027f7a6b44fe583bbaced61ea8251b07f3ed512b62367e3c54fea698945 | *C(C)=O | BTCSSZJGUNDROE-UHFFFAOYSA-N | *C(C)=O | NCCCC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.15 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | BTCSSZJGUNDROE-UHFFFAOYSA-N | parent:*C(C)=O | parent:BTCSSZJGUNDROE-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"restricted","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"27355037","qualifying_conditions":null,"smiles":"NCCCC(=O)O","source_index":6499,"source_record_id":"6499","source_smiles":"NCCCC(=O)O","species":null,"support_t... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_c7015b37d9c94485a201897c2b5a1d49 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__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[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</SMILES>
- Supporting evidence: The brain is thought to be relatively impermeable to the influx of inositol from plasma.
- Known... | (A) | train | e3d870f1d0a1d461feb304229313c6c4219447ce15c2ae04a52b20532f6d4db3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:ae3869badc5c090bde007a4b71e0505a86c3395998683cb025c8f9f198878577 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:ae3869badc5c090bde007a4b71e0505a86c3395998683cb025c8f9f198878577 | *C(C)=O | CDAISMWEOUEBRE-GPIVLXJGSA-N | *C(C)=O | O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.083333 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | CDAISMWEOUEBRE-GPIVLXJGSA-N | parent:*C(C)=O | C1CCCCC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
"aggregate_q3": 0
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"26758281","qualifying_conditions":null,"smiles":"O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O","source_index":253460,"source_record_id":"253460","source_smi... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_30463ed380814a9ea5ea796600a1c209 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NCC(=O)O</SMILES>
- Supporting evidence: The blood–brain barrier greatly restricts influx of some amino acids including the neurotransmitters glutamate and glycine.
- Known sour... | (A) | train | 796c922046e9525212ad806e7e36c1397641f338a3807b0e1d0000b4317bc63c | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:b6f43f7e0667eccb738acfbdcb922775384fb6599966b9d479f259a9437f5481 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:b6f43f7e0667eccb738acfbdcb922775384fb6599966b9d479f259a9437f5481 | *C(C)=O | DHMQDGOQFOQNFH-UHFFFAOYSA-N | *C(C)=O | NCC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.2 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | DHMQDGOQFOQNFH-UHFFFAOYSA-N | parent:*C(C)=O | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
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} | {
"aggregation_method": "individual_record",
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} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"restricted","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"27799072","qualifying_conditions":null,"smiles":"NCC(=O)O","source_index":9161,"source_record_id":"9161","source_smiles":"NCC(=O)O","species":null,"support_text"... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_bea46b5464034d6cb82d166d50ea652c | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CNC(C)(C)C(=O)O</SMILES>
- Extra details: Described as having limited influx transport across the BBB.
- Supporting evidence: System A substrates, including α-methylaminoisobuty... | (A) | train | cf304d4be44ddb8e9a07707070c1b3488e4b767c97d5424b690eb54af559ced7 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:03ad39884ab05ace044fee7635c995bf1406fdf9d7000393fa4efbed30118dcb | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:03ad39884ab05ace044fee7635c995bf1406fdf9d7000393fa4efbed30118dcb | *C(C)=O | DLAMVQGYEVKIRE-UHFFFAOYSA-N | *C(C)=O | CNC(C)(C)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.25714714923620596,
"transfer": 0.742852850763794
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
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"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.742853 | null | 0.742853 | 0.257147 | mixed_v10_record_level | 1 | true | 0.210526 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | DLAMVQGYEVKIRE-UHFFFAOYSA-N | parent:*C(C)=O | parent:DLAMVQGYEVKIRE-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
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} | {
"aggregation_method": "individual_record",
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"display_transform_id": "source_native",
"source_record_count": 1,
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"aggregate_min": 0,
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} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Described as having limited influx transport across the BBB.","measurement_text":null,"pmid":"12021389","qualifying_conditions":null,"smiles":"CNC(C)(C)C(=O)O","source_index":14079,"source_re... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_84954c6bed954a8e9205a37d5b7142ef | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CSCCC(=O)C(=O)O</SMILES>
- BBB transport label: transporter_mediated
- Extra details: Shares a saturable carrier-mediated transport system for BBB transport with branched-chain ... | (B) | train | d1048746b90500220cacd3fecf4fb8cfd20702ec4a6f1fd694db841bf02af0d0 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:6952a445c2f4459d1f5a7eb5d4dcf8b113b47766eedc2ca17f14de30ac636a6a | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:6952a445c2f4459d1f5a7eb5d4dcf8b113b47766eedc2ca17f14de30ac636a6a | *C(C)=O | SXFSQZDSUWACKX-UHFFFAOYSA-N | *C(C)=O | CSCCC(=O)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.7150444398247524,
"transfer": 0.28495556017524765
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
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"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.284956 | null | 0.284956 | 0.715044 | mixed_v10_record_level | 0 | true | 0.181818 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | SXFSQZDSUWACKX-UHFFFAOYSA-N | parent:*C(C)=O | parent:SXFSQZDSUWACKX-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
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"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
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"aggregate_q1": 0,
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} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"transporter_mediated","endpoint_name":null,"extra_details":"Shares a saturable carrier-mediated transport system for BBB transport with branched-chain keto acids.","measurement_text":null,"pmid":"6360490","qualifying_conditions":null,"smile... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_af4268c972784c5599575eebf89404db | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC</SMILES>
- BBB transport label: transporter_mediated
- Extra details: Transport is most probably carrier-mediated because polarity precludes sim... | (B) | train | bdbebb9c19aa9e5a44c65e24df5d2ee3d41c21ad6b302cdb5eef605ef81ba3fa | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:d63d4ab229f68d9041d828c3fc5412dddd7f6ffa61ae885f6e4df6c8ef3f80f0 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:d63d4ab229f68d9041d828c3fc5412dddd7f6ffa61ae885f6e4df6c8ef3f80f0 | *C(C)=O | TTWJBBZEZQICBI-UHFFFAOYSA-N | *C(C)=O | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.7150444398247524,
"transfer": 0.28495556017524765
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.284956 | null | 0.284956 | 0.715044 | mixed_v10_record_level | 0 | true | 0.088889 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | TTWJBBZEZQICBI-UHFFFAOYSA-N | parent:*C(C)=O | c1ccccc1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 0,
"aggregate_max": 0,
"aggregate_q1": 0,
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} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"transporter_mediated","endpoint_name":null,"extra_details":"Transport is most probably carrier-mediated because polarity precludes simple diffusion.","measurement_text":null,"pmid":"30027640","qualifying_conditions":null,"smiles":"CCN(CC)CC... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_7dacf78085b341d881eaaebf244b1d43 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21</SMILES>
- BBB transport label: influx_substrate
- Extra details: Crosses the BBB via th... | (B) | train | cf15bdcd80ae23746c1555f50266879d7719a0b6af02a43b95619cfef9bacb4b | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | v22_bucket_degree_capped_parent_balanced | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:abdc42b0f6a7f1ca328c7c964b18d0aaef2610f943192ca01ae95d18365fe463 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:abdc42b0f6a7f1ca328c7c964b18d0aaef2610f943192ca01ae95d18365fe463 | *C(C)=O | TUZYXOIXSAXUGO-PZAWKZKUSA-N | *C(C)=O | CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=BBB permeability"
] | [
"unit_text=BBB permeability"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 1 | far | 0 | 1 | 1 | null | {
"nontransfer": 0.7150444398247524,
"transfer": 0.28495556017524765
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | L5 | binary | {
"calibration_sha256": "087718e93230ff9c4e6cfacbcbd1385c006e9a424ed074787700752fd0267701",
"groups": {
"assay_concept": "L5",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.284956 | null | 0.284956 | 0.715044 | mixed_v10_record_level | 0 | true | 0.064516 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","no_reported_external_condition","L5"] | *C(C)=O | TUZYXOIXSAXUGO-PZAWKZKUSA-N | parent:*C(C)=O | C1=CC2=CCCCC2CC1 | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
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} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | 379 | 372 | 133 | id | train_only_exact_bucket.v23 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transport systems after crossing the BBB.","measurement_text":null,"pmid":"162582... | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"influx_substrate","endpoint_name":null,"extra_details":"Crosses the BBB via the monocarboxylic acid transport systems.","measurement_text":null,"pmid":"12162757","qualifying_conditions":null,"smiles":"CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[... | L5 | influx_transport | sr_5be84dcb136f40df94bde7ab2fc9eca3 | sr_4d695665965f470c8384e5087117e6fa | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__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: L5 Rows: {'train': 9727, 'validation_ranking': 270}
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