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>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... | (B) | train | 32c78b3125dae81880d648a6a9fc7aed523be57bbe356e2f5ea2b6523634fb5e | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:5aa72d809d00b5fb9361d00e49c73f4dc1c2246ed6225eb5b93f58855f2d7dc5 | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:5aa72d809d00b5fb9361d00e49c73f4dc1c2246ed6225eb5b93f58855f2d7dc5 | ROHFNLRQFUQHCH-YFKPBYRVSA-N | QUCHWTCTBHQQDU-UHFFFAOYSA-N | CC(C)C[C@H](N)C(=O)O | CC(=O)CC(N)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9613323889271904,
"transfer": 0.03866761107280957
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.038668 | null | 0.038668 | 0.961332 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.565217 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ROHFNLRQFUQHCH-YFKPBYRVSA-N | QUCHWTCTBHQQDU-UHFFFAOYSA-N | parent:ROHFNLRQFUQHCH-YFKPBYRVSA-N | 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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"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
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The influx of leucine exceeds that of any other amino acid.","measurement_text":null,"pmid":"7805588","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":141778,"source_recor... | {"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_8bc64e1f710f49d28ec288364834b00c | sr_a311e1712c934627a581d81bbe715f0e | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>NCC(=O)O</SMILES>
- Extra details: Described as having limited influx transport across the BBB.
- Supporting evidence: System A substrates, including glycine, undergo limited in... | (B) | train | d84db286d4007fb8ab5a730cd3f6197856a54955f9eaf77ee19e5605d6f13de2 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | ROHFNLRQFUQHCH-YFKPBYRVSA-N | DHMQDGOQFOQNFH-UHFFFAOYSA-N | CC(C)C[C@H](N)C(=O)O | NCC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9613323889271904,
"transfer": 0.03866761107280957
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.038668 | null | 0.038668 | 0.961332 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.272727 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ROHFNLRQFUQHCH-YFKPBYRVSA-N | DHMQDGOQFOQNFH-UHFFFAOYSA-N | parent:ROHFNLRQFUQHCH-YFKPBYRVSA-N | parent:DHMQDGOQFOQNFH-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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"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
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The influx of leucine exceeds that of any other amino acid.","measurement_text":null,"pmid":"7805588","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":141778,"source_recor... | {"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":"NCC(=O)O","source_index":14077,"source_record_id... | L5 | influx_transport | sr_8bc64e1f710f49d28ec288364834b00c | sr_371fd526c034452db7669c56e830f355 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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... | (B) | train | e797f8034f2f2c5e4d38e7e50b277b0d6ba810855124cda5731c2a02cd87b11b | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:69c631572f73a780b89ea0ed4ec9a4b282963271a1bb4d94548012370bad774e | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:69c631572f73a780b89ea0ed4ec9a4b282963271a1bb4d94548012370bad774e | ROHFNLRQFUQHCH-YFKPBYRVSA-N | ANIAZGVDEUQPRI-ZJQCGQFWSA-N | CC(C)C[C@H](N)C(=O)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__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9613323889271904,
"transfer": 0.03866761107280957
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.038668 | null | 0.038668 | 0.961332 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.22807 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ROHFNLRQFUQHCH-YFKPBYRVSA-N | ANIAZGVDEUQPRI-ZJQCGQFWSA-N | parent:ROHFNLRQFUQHCH-YFKPBYRVSA-N | 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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"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
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The influx of leucine exceeds that of any other amino acid.","measurement_text":null,"pmid":"7805588","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":141778,"source_recor... | {"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_8bc64e1f710f49d28ec288364834b00c | sr_b2b0bde0c7274fa98e384e0ea2168913 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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: -1
- Source un... | (B) | train | 1284a24039669a1a86802c282de794a0f58d645f647828a7896002ff5ca600c6 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:61c195e9050f0615d7eecc32eebeb96eaa421bec3dd20a22f92ea942bcaafa56 | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:61c195e9050f0615d7eecc32eebeb96eaa421bec3dd20a22f92ea942bcaafa56 | ROHFNLRQFUQHCH-YFKPBYRVSA-N | ZGXJTSGNIOSYLO-UHFFFAOYSA-N | CC(C)C[C@H](N)C(=O)O | NCC(=O)CCC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9613323889271904,
"transfer": 0.03866761107280957
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.038668 | null | 0.038668 | 0.961332 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.214286 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ROHFNLRQFUQHCH-YFKPBYRVSA-N | ZGXJTSGNIOSYLO-UHFFFAOYSA-N | parent:ROHFNLRQFUQHCH-YFKPBYRVSA-N | parent:ZGXJTSGNIOSYLO-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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"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
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"influx_substrate","endpoint_name":null,"extra_details":"the influx of leucine is greater than that of other amino acids","measurement_text":null,"pmid":"9932371","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":26... | {"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_ba4c3ba9af394d5c835f169010eb1047 | sr_a5ab16e70ff34ebf86ab1396805198f4 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>*C(C)=O</SMILES>
- BBB transport label: passive_diffusion
- Extra details: While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transpo... | (B) | train | 7a00daabc395644240ed58d1bb8aeb34c04bc5afc4e3f49d110932be47896968 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | ROHFNLRQFUQHCH-YFKPBYRVSA-N | *C(C)=O | CC(C)C[C@H](N)C(=O)O | *C(C)=O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9613323889271904,
"transfer": 0.03866761107280957
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"groups": {
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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"influx_substrate","endpoint_name":null,"extra_details":"the influx of leucine is greater than that of other amino acids","measurement_text":null,"pmid":"9932371","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":26... | {"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... | L5 | influx_transport | sr_ba4c3ba9af394d5c835f169010eb1047 | sr_5be84dcb136f40df94bde7ab2fc9eca3 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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... | (B) | train | 54ee8e315b8ba6481d40654d05edc4d024730aa4e7ab1c2f529ef40d2ba036d4 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:03ad39884ab05ace044fee7635c995bf1406fdf9d7000393fa4efbed30118dcb | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:03ad39884ab05ace044fee7635c995bf1406fdf9d7000393fa4efbed30118dcb | ROHFNLRQFUQHCH-YFKPBYRVSA-N | DLAMVQGYEVKIRE-UHFFFAOYSA-N | CC(C)C[C@H](N)C(=O)O | CNC(C)(C)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
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"transfer": 0.03866761107280957
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
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} | {
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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The influx of leucine exceeds that of any other amino acid.","measurement_text":null,"pmid":"7805588","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":141778,"source_recor... | {"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_8bc64e1f710f49d28ec288364834b00c | sr_84954c6bed954a8e9205a37d5b7142ef | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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>
- Extra details: Described as having limited influx transport across the BBB.
- Supporting evidence: System A substrates, including L-proline, underg... | (B) | train | 2c88561abf82ab1f2743ca4026cf507c2ecfd9edc8a2ff2abfb1a1bb0b95f4a6 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:76ef010537f80944a991880e53e3900ef87bc6bc19bab9eeb4423e88084e92d9 | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:76ef010537f80944a991880e53e3900ef87bc6bc19bab9eeb4423e88084e92d9 | ROHFNLRQFUQHCH-YFKPBYRVSA-N | ONIBWKKTOPOVIA-BYPYZUCNSA-N | CC(C)C[C@H](N)C(=O)O | O=C(O)[C@@H]1CCCN1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9613323889271904,
"transfer": 0.03866761107280957
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
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} | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
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"display_transform_id": "source_native",
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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The influx of leucine exceeds that of any other amino acid.","measurement_text":null,"pmid":"7805588","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":141778,"source_recor... | {"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":"O=C(O)[C@@H]1CCCN1","source_index":14075,"source... | L5 | influx_transport | sr_8bc64e1f710f49d28ec288364834b00c | sr_ab4e605b50d54337bb6f1a78ecb51f55 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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... | (B) | train | a8551bf0062f70a3347e665e13ffecb3f5f9955bf613affd3bd4df6a55fcdd1a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:bee4342fc17e1eaf021b627f8df5bdeef6d5d19d819ba7fae8578f60b3ed8204 | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:bee4342fc17e1eaf021b627f8df5bdeef6d5d19d819ba7fae8578f60b3ed8204 | ROHFNLRQFUQHCH-YFKPBYRVSA-N | NTJOBXMMWNYJFB-UHFFFAOYSA-N | CC(C)C[C@H](N)C(=O)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__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9613323889271904,
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} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","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 | 0.038668 | null | 0.038668 | 0.961332 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.112903 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ROHFNLRQFUQHCH-YFKPBYRVSA-N | NTJOBXMMWNYJFB-UHFFFAOYSA-N | parent:ROHFNLRQFUQHCH-YFKPBYRVSA-N | O=C(NCC1CCCN1)c1ccccc1 | {
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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
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The influx of leucine exceeds that of any other amino acid.","measurement_text":null,"pmid":"7805588","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":141778,"source_recor... | {"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_8bc64e1f710f49d28ec288364834b00c | sr_a2bcb7eb7f6d4efd89e2ca0437accd4e | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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... | (B) | train | c4ca0ab173f0fcc2d3c8ca631820e92c201bb2b639d96aadc873e12c40628dfc | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:44a70c87379930a058d28261537858ef64e9be7312edf5a7f5faa6bae321087e | bbb_martins:4593980759be6bdf9745fd644dff89b920e4431fc0ce050d6b3408b1f931d8cd | bbb_martins:44a70c87379930a058d28261537858ef64e9be7312edf5a7f5faa6bae321087e | ROHFNLRQFUQHCH-YFKPBYRVSA-N | MXGJDILSMMVXLA-FSSWDIPSSA-N | CC(C)C[C@H](N)C(=O)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__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
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} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
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"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 | 0.038668 | null | 0.038668 | 0.961332 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.101449 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ROHFNLRQFUQHCH-YFKPBYRVSA-N | MXGJDILSMMVXLA-FSSWDIPSSA-N | parent:ROHFNLRQFUQHCH-YFKPBYRVSA-N | 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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
"aggregate_q3": 1
} | {
"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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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The influx of leucine exceeds that of any other amino acid.","measurement_text":null,"pmid":"7805588","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":141778,"source_recor... | {"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_8bc64e1f710f49d28ec288364834b00c | sr_0e9a6e42c3664714a1ac71373623e1e7 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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... | (B) | train | ea5519930501525a909418f8a10ee8d6aa133ba2876e9db72bbe87d15bc3aa12 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:9af3478627c0c9e932e20411056c73465ba6b9801d2c82fda971ec092a7b8f7d | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:9af3478627c0c9e932e20411056c73465ba6b9801d2c82fda971ec092a7b8f7d | ROHFNLRQFUQHCH-YFKPBYRVSA-N | BGRJTUBHPOOWDU-UHFFFAOYSA-N | CC(C)C[C@H](N)C(=O)O | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
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} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
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"groups": {
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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"influx_substrate","endpoint_name":null,"extra_details":"the influx of leucine is greater than that of other amino acids","measurement_text":null,"pmid":"9932371","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":26... | {"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_ba4c3ba9af394d5c835f169010eb1047 | sr_28aaa8582c9345ac8c02954adec55c9b | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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... | (B) | train | ec34a1fe195d63f4af346607f971a9dbfff6acd35f51bc049acb5f4b1a70e030 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:928ce2a20eff266b90b46150227f94ae2e32a48c04fd4855b2d065b7a9f8306d | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:928ce2a20eff266b90b46150227f94ae2e32a48c04fd4855b2d065b7a9f8306d | ROHFNLRQFUQHCH-YFKPBYRVSA-N | QZAYGJVTTNCVMB-UHFFFAOYSA-N | CC(C)C[C@H](N)C(=O)O | NCCc1c[nH]c2ccc(O)cc12 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
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} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
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} | {
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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"influx_substrate","endpoint_name":null,"extra_details":"the influx of leucine is greater than that of other amino acids","measurement_text":null,"pmid":"9932371","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":26... | {"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_ba4c3ba9af394d5c835f169010eb1047 | sr_770e87dc98254e53b00d3d55716fdf1c | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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... | (B) | train | 089762b3a828d78ac99152cd93f94ec694d2f17005959a7329b866de6649db2d | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:52dc3cb852bfb247cf7c24e1fd4c7f3616ae2ea30ffbd05a82d241a6f8bd03aa | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:52dc3cb852bfb247cf7c24e1fd4c7f3616ae2ea30ffbd05a82d241a6f8bd03aa | ROHFNLRQFUQHCH-YFKPBYRVSA-N | RQHILGKAOIGUHU-XPLSERNMSA-N | CC(C)C[C@H](N)C(=O)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__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9613323889271904,
"transfer": 0.03866761107280957
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","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 | 0.038668 | null | 0.038668 | 0.961332 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.054795 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ROHFNLRQFUQHCH-YFKPBYRVSA-N | RQHILGKAOIGUHU-XPLSERNMSA-N | parent:ROHFNLRQFUQHCH-YFKPBYRVSA-N | c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314 | {
"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
} | {
"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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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"influx_substrate","endpoint_name":null,"extra_details":"the influx of leucine is greater than that of other amino acids","measurement_text":null,"pmid":"9932371","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":26... | {"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_ba4c3ba9af394d5c835f169010eb1047 | sr_63f92a07a14b4c23b7902b81a019fa92 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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... | (B) | train | 973db08726d33c89399232d0b0e0711e5e0c10644818027683758fb4a02e5d21 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:ae3869badc5c090bde007a4b71e0505a86c3395998683cb025c8f9f198878577 | bbb_martins:7174a8d6eed85913bac28d32db106692f778040fb2146ecb468d5cb91ea22220 | bbb_martins:ae3869badc5c090bde007a4b71e0505a86c3395998683cb025c8f9f198878577 | ROHFNLRQFUQHCH-YFKPBYRVSA-N | CDAISMWEOUEBRE-GPIVLXJGSA-N | CC(C)C[C@H](N)C(=O)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__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9613323889271904,
"transfer": 0.03866761107280957
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","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 | 0.038668 | null | 0.038668 | 0.961332 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.045455 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ROHFNLRQFUQHCH-YFKPBYRVSA-N | CDAISMWEOUEBRE-GPIVLXJGSA-N | parent:ROHFNLRQFUQHCH-YFKPBYRVSA-N | 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": 1,
"aggregate_max": 1,
"aggregate_q1": 1,
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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,
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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"influx_substrate","endpoint_name":null,"extra_details":"the influx of leucine is greater than that of other amino acids","measurement_text":null,"pmid":"9932371","qualifying_conditions":null,"smiles":"CC(C)C[C@H](N)C(=O)O","source_index":26... | {"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_ba4c3ba9af394d5c835f169010eb1047 | sr_30463ed380814a9ea5ea796600a1c209 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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: -1
- Source un... | (A) | train | d3cecbec0508905730b388922ff02291600a90b0586b98e198344b074b18b4d3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:61c195e9050f0615d7eecc32eebeb96eaa421bec3dd20a22f92ea942bcaafa56 | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:61c195e9050f0615d7eecc32eebeb96eaa421bec3dd20a22f92ea942bcaafa56 | DHMQDGOQFOQNFH-UHFFFAOYSA-N | ZGXJTSGNIOSYLO-UHFFFAOYSA-N | NCC(=O)O | NCC(=O)CCC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
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"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.529412 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | ZGXJTSGNIOSYLO-UHFFFAOYSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | parent:ZGXJTSGNIOSYLO-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,
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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,
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"aggregate_q1": 0,
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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"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":"NCC(=O)O","source_index":14077,"source_record_id... | {"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_371fd526c034452db7669c56e830f355 | sr_a5ab16e70ff34ebf86ab1396805198f4 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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 | fc856359886abf48aca5d6c6dc12a4813622d087073ff50bc9f9d0e89698d6f3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:44179d6a3fdc3127ee8d5c91fbecfdb3b3a2758f217d54047679e16cd0938c5c | bbb_martins:5aa72d809d00b5fb9361d00e49c73f4dc1c2246ed6225eb5b93f58855f2d7dc5 | bbb_martins:44179d6a3fdc3127ee8d5c91fbecfdb3b3a2758f217d54047679e16cd0938c5c | bbb_martins:5aa72d809d00b5fb9361d00e49c73f4dc1c2246ed6225eb5b93f58855f2d7dc5 | DHMQDGOQFOQNFH-UHFFFAOYSA-N | QUCHWTCTBHQQDU-UHFFFAOYSA-N | NCC(=O)O | CC(=O)CC(N)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
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"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.272727 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | QUCHWTCTBHQQDU-UHFFFAOYSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | parent:QUCHWTCTBHQQDU-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
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} | {
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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"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":"NCC(=O)O","source_index":6497,"source_record_id":"6497","source_smiles":"NCC(=O)O","species":null,"support_text"... | {"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_9ee091035bb548da8863e5ea4d27e3f9 | sr_a311e1712c934627a581d81bbe715f0e | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>*C(C)=O</SMILES>
- BBB transport label: passive_diffusion
- Extra details: While BBB influx is passive, AIB is rapidly taken up by brain and arachnoid cells via internal transpo... | (A) | train | a73ec89a5be19978de68d6ac83e80fd62bd80541e896e6d45790d71b5c88d065 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:44179d6a3fdc3127ee8d5c91fbecfdb3b3a2758f217d54047679e16cd0938c5c | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | bbb_martins:44179d6a3fdc3127ee8d5c91fbecfdb3b3a2758f217d54047679e16cd0938c5c | bbb_martins:107e9ccc2191170bf9ae1955f93eb58d8020eed36cc665e7a6a365eea1c0e605 | DHMQDGOQFOQNFH-UHFFFAOYSA-N | *C(C)=O | NCC(=O)O | *C(C)=O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.2 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | *C(C)=O | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | parent:*C(C)=O | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"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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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"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":"NCC(=O)O","source_index":6497,"source_record_id":"6497","source_smiles":"NCC(=O)O","species":null,"support_text"... | {"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... | L5 | influx_transport | sr_9ee091035bb548da8863e5ea4d27e3f9 | sr_5be84dcb136f40df94bde7ab2fc9eca3 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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 | 51c2a652024ed240b7a272cd63db4f873f54a0e09522f1f4eca7dcbeb182825c | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:03ad39884ab05ace044fee7635c995bf1406fdf9d7000393fa4efbed30118dcb | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:03ad39884ab05ace044fee7635c995bf1406fdf9d7000393fa4efbed30118dcb | DHMQDGOQFOQNFH-UHFFFAOYSA-N | DLAMVQGYEVKIRE-UHFFFAOYSA-N | NCC(=O)O | CNC(C)(C)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
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"groups": {
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"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.190476 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | DLAMVQGYEVKIRE-UHFFFAOYSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | parent:DLAMVQGYEVKIRE-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
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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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} | {
"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_q3": 0
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"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":"NCC(=O)O","source_index":14077,"source_record_id... | {"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_371fd526c034452db7669c56e830f355 | sr_84954c6bed954a8e9205a37d5b7142ef | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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 | e1dba8490a6611c4275ad6af60058d358e5cae11898bb0daca796262426f8f04 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:1c97e4feeead4c432a6773b46ddf4337033c5511d234565603bba1e69d42c72c | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:1c97e4feeead4c432a6773b46ddf4337033c5511d234565603bba1e69d42c72c | DHMQDGOQFOQNFH-UHFFFAOYSA-N | ONIBWKKTOPOVIA-BYPYZUCNSA-N | NCC(=O)O | O=C(O)[C@@H]1CCCN1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"groups": {
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"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.16 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | ONIBWKKTOPOVIA-BYPYZUCNSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | C1CCNC1 | {
"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",
"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_q3": 0
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"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":"NCC(=O)O","source_index":14077,"source_record_id... | {"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_371fd526c034452db7669c56e830f355 | sr_3eee108d26304d1a9449be6bc64655d9 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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 | fae67c5ca755afeadc27d9edaeb213dd94785ad50905bf581a295fdbf20ef577 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:44179d6a3fdc3127ee8d5c91fbecfdb3b3a2758f217d54047679e16cd0938c5c | bbb_martins:44a70c87379930a058d28261537858ef64e9be7312edf5a7f5faa6bae321087e | bbb_martins:44179d6a3fdc3127ee8d5c91fbecfdb3b3a2758f217d54047679e16cd0938c5c | bbb_martins:44a70c87379930a058d28261537858ef64e9be7312edf5a7f5faa6bae321087e | DHMQDGOQFOQNFH-UHFFFAOYSA-N | MXGJDILSMMVXLA-FSSWDIPSSA-N | NCC(=O)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__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.114754 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | MXGJDILSMMVXLA-FSSWDIPSSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | 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,
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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
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"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":"NCC(=O)O","source_index":6497,"source_record_id":"6497","source_smiles":"NCC(=O)O","species":null,"support_text"... | {"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_9ee091035bb548da8863e5ea4d27e3f9 | sr_0e9a6e42c3664714a1ac71373623e1e7 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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 | 034f239ec6e586a0abd4c21be84c89f528fb265720027b45486d88f4377443d0 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:92383ba47a2cc892b6a50914b1603f99e3da31eb5478c31cc65d8a691917731d | bbb_martins:928ce2a20eff266b90b46150227f94ae2e32a48c04fd4855b2d065b7a9f8306d | bbb_martins:92383ba47a2cc892b6a50914b1603f99e3da31eb5478c31cc65d8a691917731d | bbb_martins:928ce2a20eff266b90b46150227f94ae2e32a48c04fd4855b2d065b7a9f8306d | DHMQDGOQFOQNFH-UHFFFAOYSA-N | QZAYGJVTTNCVMB-UHFFFAOYSA-N | NCC(=O)O | NCCc1c[nH]c2ccc(O)cc12 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.114286 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | QZAYGJVTTNCVMB-UHFFFAOYSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | c1ccc2[nH]ccc2c1 | {
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} | {
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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Plasma glycine concentration is stated to have little influence on brain glycine levels.","measurement_text":null,"pmid":"6257849","qualifying_conditions":null,"smiles":"NCC(=O)O","source_ind... | {"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_6022c408e2df4e158909d69f4aac8275 | sr_770e87dc98254e53b00d3d55716fdf1c | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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 | e7c316f7fbde8a0ca20bfa3c95dc93fdc28930e303728b7e5149585832a725de | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:429dcb558800dc1b0c4ca9b3b844d633863c25d052c3bb882bc9b060e59e6418 | bbb_martins:69c631572f73a780b89ea0ed4ec9a4b282963271a1bb4d94548012370bad774e | bbb_martins:429dcb558800dc1b0c4ca9b3b844d633863c25d052c3bb882bc9b060e59e6418 | bbb_martins:69c631572f73a780b89ea0ed4ec9a4b282963271a1bb4d94548012370bad774e | DHMQDGOQFOQNFH-UHFFFAOYSA-N | ANIAZGVDEUQPRI-ZJQCGQFWSA-N | NCC(=O)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__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"groups": {
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"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 0 | null | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.107143 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | ANIAZGVDEUQPRI-ZJQCGQFWSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | 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,
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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,
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} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"influx_substrate","endpoint_name":null,"extra_details":"The influx of glycine is noted to be of a similar magnitude to that of other nonessential amino acids.","measurement_text":null,"pmid":"9603230","qualifying_conditions":null,"sm... | {"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_1e9a744625c149779d991f9e78d059f2 | sr_b2b0bde0c7274fa98e384e0ea2168913 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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 | 2ba11456cb916b90629a70be4db97ecc44d67576c1f3713a83e593956d704e24 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:9af3478627c0c9e932e20411056c73465ba6b9801d2c82fda971ec092a7b8f7d | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:9af3478627c0c9e932e20411056c73465ba6b9801d2c82fda971ec092a7b8f7d | DHMQDGOQFOQNFH-UHFFFAOYSA-N | BGRJTUBHPOOWDU-UHFFFAOYSA-N | NCC(=O)O | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.090909 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | BGRJTUBHPOOWDU-UHFFFAOYSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | 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
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"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":"NCC(=O)O","source_index":14077,"source_record_id... | {"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_371fd526c034452db7669c56e830f355 | sr_28aaa8582c9345ac8c02954adec55c9b | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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 | cd7fd87b537e39923bebbb7476917779746e6b7dcd0e43e9da0c476b7032c74a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:bee4342fc17e1eaf021b627f8df5bdeef6d5d19d819ba7fae8578f60b3ed8204 | bbb_martins:0024a5c967968b24ca8fb72b1666a08c49f4a01d0765c45cdc0050a51319387a | bbb_martins:bee4342fc17e1eaf021b627f8df5bdeef6d5d19d819ba7fae8578f60b3ed8204 | DHMQDGOQFOQNFH-UHFFFAOYSA-N | NTJOBXMMWNYJFB-UHFFFAOYSA-N | NCC(=O)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__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.089286 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | NTJOBXMMWNYJFB-UHFFFAOYSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | 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
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"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":"NCC(=O)O","source_index":14077,"source_record_id... | {"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_371fd526c034452db7669c56e830f355 | sr_a2bcb7eb7f6d4efd89e2ca0437accd4e | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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 | e514d68b598750dea936c7f902971d16ffe08f89f067b168af1a9ae517cd4eec | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:429dcb558800dc1b0c4ca9b3b844d633863c25d052c3bb882bc9b060e59e6418 | bbb_martins:ae3869badc5c090bde007a4b71e0505a86c3395998683cb025c8f9f198878577 | bbb_martins:429dcb558800dc1b0c4ca9b3b844d633863c25d052c3bb882bc9b060e59e6418 | bbb_martins:ae3869badc5c090bde007a4b71e0505a86c3395998683cb025c8f9f198878577 | DHMQDGOQFOQNFH-UHFFFAOYSA-N | CDAISMWEOUEBRE-GPIVLXJGSA-N | NCC(=O)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__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.071429 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | CDAISMWEOUEBRE-GPIVLXJGSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | 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
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"influx_substrate","endpoint_name":null,"extra_details":"The influx of glycine is noted to be of a similar magnitude to that of other nonessential amino acids.","measurement_text":null,"pmid":"9603230","qualifying_conditions":null,"sm... | {"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_1e9a744625c149779d991f9e78d059f2 | sr_30463ed380814a9ea5ea796600a1c209 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] | |
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 | 9317fca51f1cc1a9159606e32e1dfc8cec490fe210f2220298933e3f32bf0342 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:92383ba47a2cc892b6a50914b1603f99e3da31eb5478c31cc65d8a691917731d | bbb_martins:52dc3cb852bfb247cf7c24e1fd4c7f3616ae2ea30ffbd05a82d241a6f8bd03aa | bbb_martins:92383ba47a2cc892b6a50914b1603f99e3da31eb5478c31cc65d8a691917731d | bbb_martins:52dc3cb852bfb247cf7c24e1fd4c7f3616ae2ea30ffbd05a82d241a6f8bd03aa | DHMQDGOQFOQNFH-UHFFFAOYSA-N | RQHILGKAOIGUHU-XPLSERNMSA-N | NCC(=O)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__","L5"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"unit_text=binary_outcome_class"
] | [
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 0 | 0 | near | 0 | 0 | 0 | null | {
"nontransfer": 0.16845963476685344,
"transfer": 0.8315403652331466
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | L5 | binary | {
"calibration_sha256": "c38ccdb7032191ca9acbe51db173c8dcb5a33bf640b53b74ceab834595259adc",
"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 | 0.83154 | null | 0.83154 | 0.16846 | query_disjoint_ratio_conflict_gated.v26 | 1 | true | 0.045455 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L5"] | DHMQDGOQFOQNFH-UHFFFAOYSA-N | RQHILGKAOIGUHU-XPLSERNMSA-N | parent:DHMQDGOQFOQNFH-UHFFFAOYSA-N | c1cc2c3c(c1)OC1CCCC4C(C2)NCCC314 | {
"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
} | 290 | 206 | 112 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Plasma glycine concentration is stated to have little influence on brain glycine levels.","measurement_text":null,"pmid":"6257849","qualifying_conditions":null,"smiles":"NCC(=O)O","source_ind... | {"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_6022c408e2df4e158909d69f4aac8275 | sr_63f92a07a14b4c23b7902b81a019fa92 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__"] |
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BBB Martins record-level V26 L5
V26 uses parent SMILES independently verified from the pinned reviewed canonical SMILES. Measurement value/unit display is canonical-first with atomic source fallback. Training balances transfer classes before choosing the highest available parent Morgan similarity. Evaluation membership is rebuilt from v2 gold.
Rows: {'train': 19482, 'validation_ranking': 1220, 'test_ranking': 404}
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