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(C)C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O</SMILES>
- BBB transport label: passive_diffusion
- Extra details: ClogD value is -6.1
- Supporting evidence: Compounds ZJ-43 an... | (B) | train | 00f225296dc57c677085778c22c3fac733c1cbce3325221d2b2df9afecae9fa4 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:e3ea461464f78952121ffa550aa66d35784b8ffcd8d685ed8758bb08ee30bf69 | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:e3ea461464f78952121ffa550aa66d35784b8ffcd8d685ed8758bb08ee30bf69 | KXGVEGMKQFWNSR-LLQZFEROSA-N | BSGWCSGMXAVYRT-YUMQZZPRSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | CC(C)C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.203125 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | BSGWCSGMXAVYRT-YUMQZZPRSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | parent:BSGWCSGMXAVYRT-YUMQZZPRSA-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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"39273226","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","source_i... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"ClogD value is -6.1","measurement_text":null,"pmid":"19897367","qualifying_conditions":null,"smiles":"CC(C)C[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O","source_index":104342,"s... | L3 | passive_permeability | sr_d71ebc17a7ff4a33b4c2da0172fb7139 | sr_418c9ea52ca94fe8aa377c4d4b9b93d9 | ["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>NCCCC(=O)O</SMILES>
- BBB transport label: passive_diffusion
- Extra details: The poor penetration and prohibition of passive diffusion are attributed to its physico-chemical pr... | (B) | train | 792274dfad90669ec8fae96e75aab079aefb52ea463add1bf466abe267185766 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:6ddd25dd7485132d1120bd64ec896839009653dc81ba8f7b49d4f156b326e4c8 | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:6ddd25dd7485132d1120bd64ec896839009653dc81ba8f7b49d4f156b326e4c8 | KXGVEGMKQFWNSR-LLQZFEROSA-N | BTCSSZJGUNDROE-UHFFFAOYSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | NCCCC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.142857 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | BTCSSZJGUNDROE-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | parent:BTCSSZJGUNDROE-UHFFFAOYSA-N | {
"aggregation_method": "individual_record",
"display_measurement_text": "",
"display_unit_text": "",
"display_transform_id": "source_native",
"source_record_count": 1,
"deduplicated_source_record_count": 1,
"aggregate_min": 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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"Binds to FXR and exerts an anti-depressant effect.","measurement_text":null,"pmid":"38284649","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"The poor penetration and prohibition of passive diffusion are attributed to its physico-chemical properties, including a low octanol/water partition coefficient (0.042) and a p... | L3 | passive_permeability | sr_759c48d27d204401b9ae55d2a06f5fc2 | sr_065c5a59052d4aaa816ec454434bfb4f | ["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(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O</SMILES>
- BBB transport label: passive_diffusion
- Supporting evidence: Kainic acid (KA) and dihydrokainic acid (DHK) are able to cross... | (B) | train | 8b45338f671a2f13491f419bd8d2cf40ceca6d277ff6cb4939cabf5e3fb7e81c | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:8dbe3dc403cf0473d536f6e9cb6ba2dd27f48f6c5a4e0a24247e33170b9894c2 | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:8dbe3dc403cf0473d536f6e9cb6ba2dd27f48f6c5a4e0a24247e33170b9894c2 | KXGVEGMKQFWNSR-LLQZFEROSA-N | VLSMHEGGTFMBBZ-OOZYFLPDSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.128571 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | VLSMHEGGTFMBBZ-OOZYFLPDSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | 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": 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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"Binds to FXR and exerts an anti-depressant effect.","measurement_text":null,"pmid":"38284649","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"25488153","qualifying_conditions":null,"smiles":"C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O","source_index":20838,"source_record_id":"20838","... | L3 | passive_permeability | sr_759c48d27d204401b9ae55d2a06f5fc2 | sr_b9cc2cbb89d348e383e6a2b104b6b9dd | ["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(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1</SMILES>
- BBB transport label: passive_diffusion
- Extra details: The mol... | (B) | train | 15d4ee834da60ce4d09f7d5f3f1ae5bf390a738154eadff4e2ed82690190464c | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:f0aa585bed9f39faf8d41ed79ed48d88c99de6adf396f34c40d5639a2c6571ef | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:f0aa585bed9f39faf8d41ed79ed48d88c99de6adf396f34c40d5639a2c6571ef | KXGVEGMKQFWNSR-LLQZFEROSA-N | FWMNVWWHGCHHJJ-SKKKGAJSSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.122449 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | FWMNVWWHGCHHJJ-SKKKGAJSSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | O=C(CNC(=O)C(Cc1ccccc1)NC(=O)CCc1ccccc1)NCC(=O)N1CCCCC1 | {
"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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"Binds to FXR and exerts an anti-depressant effect.","measurement_text":null,"pmid":"38284649","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@... | {"assay_model":null,"bbb_permeability_label":"restricted","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"The molecule's hydrophilic nature restricts passive diffusion, thereby preventing centrally mediated adverse events such as sedation, dysphoria, and hallucinations.","measurement_tex... | L3 | passive_permeability | sr_759c48d27d204401b9ae55d2a06f5fc2 | sr_ba998715e12f434fb8a8646f77abdb81 | ["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(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O</SMILES>
- BBB transport label: passive_diffusion
- Extra details: minimally translocate into the cere... | (B) | train | 870113f00df541ab1da576680684050c72bc46a32e471c2e370792a84bc76037 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:9ea6b88209b971a67532e945e55a239b0d044d352fefd895af293f4708453445 | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:9ea6b88209b971a67532e945e55a239b0d044d352fefd895af293f4708453445 | KXGVEGMKQFWNSR-LLQZFEROSA-N | BPRHUIZQVSMCRT-VEUZHWNKSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.115789 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | BPRHUIZQVSMCRT-VEUZHWNKSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | c1ccc(-c2ccncn2)cc1 | {
"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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"39273226","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","source_i... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"minimally translocate into the cerebrum and cerebellum","measurement_text":null,"pmid":"24529602","qualifying_conditions":null,"smiles":"CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc... | L3 | passive_permeability | sr_d71ebc17a7ff4a33b4c2da0172fb7139 | sr_d756e84ed9214666b0103e05fb87ab0d | ["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>CN(CC(=O)O)C(=N)N</SMILES>
- Extra details: The blood-brain barrier does not permit the entry of hydrophilic creatine molecules via passive diffusion.
- Supporting evidence: The... | (B) | train | 7be151f6a60f72dc054a69b87ad0f93d56ba0b1615f81ce40805db591d44ae66 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:acfb0445e2f1c2d2e319e2670656b8ec916588c944b537f4a610e60a9f79f89a | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:acfb0445e2f1c2d2e319e2670656b8ec916588c944b537f4a610e60a9f79f89a | KXGVEGMKQFWNSR-LLQZFEROSA-N | CVSVTCORWBXHQV-UHFFFAOYSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | CN(CC(=O)O)C(=N)N | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | 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__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | CVSVTCORWBXHQV-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | parent:CVSVTCORWBXHQV-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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"Binds to FXR and exerts an anti-depressant effect.","measurement_text":null,"pmid":"38284649","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@... | {"assay_model":null,"bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The blood-brain barrier does not permit the entry of hydrophilic creatine molecules via passive diffusion.","measurement_text":null,"pmid":"33192443","qualifying_conditions":null,"smiles":"CN(CC(=... | L3 | passive_permeability | sr_759c48d27d204401b9ae55d2a06f5fc2 | sr_9dbd9cb647804b3a802aff7577f57aa0 | ["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>N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O</SMILES>
- BBB transport label: passive_diffusion
- Extra details: Low rate of passive diffusion is attributed to a large degree of ionizat... | (B) | train | 56a2f5647e333ba1f809b3f113e69c7d2077947939c5f10bab14867a7f114e47 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:6b731557c556ef9cf2bbb80751ee5c6241d44eb9dcb0b7c8653605275b2c7df0 | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:6b731557c556ef9cf2bbb80751ee5c6241d44eb9dcb0b7c8653605275b2c7df0 | KXGVEGMKQFWNSR-LLQZFEROSA-N | SGDBTWWWUNNDEQ-LBPRGKRZSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.109589 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | SGDBTWWWUNNDEQ-LBPRGKRZSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | 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,
"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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"39273226","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","source_i... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"Low rate of passive diffusion is attributed to a large degree of ionization at physiological pH.","measurement_text":null,"pmid":"7634379","qualifying_conditions":null,"smiles"... | L3 | passive_permeability | sr_d71ebc17a7ff4a33b4c2da0172fb7139 | sr_7ca421b32a524f0a80f50738bc4224b7 | ["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>NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O</SMILES>
- BBB transport label: passive_diffusion
- Extra details: Permeability is described as very low and similar to that of mannitol.
- Su... | (B) | train | f93fea7448daccba9ce4796b77a59f79c94405fc0358c0dd5077cfe28598880c | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:f0aaf0d7ae64040ffb1c73138d7b358c69552df8a8bc8b31c129fa256d23877f | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:f0aaf0d7ae64040ffb1c73138d7b358c69552df8a8bc8b31c129fa256d23877f | KXGVEGMKQFWNSR-LLQZFEROSA-N | CQOVPNPJLQNMDC-ZETCQYMHSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.088608 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | CQOVPNPJLQNMDC-ZETCQYMHSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | c1c[nH]cn1 | {
"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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"39273226","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","source_i... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"Permeability is described as very low and similar to that of mannitol.","measurement_text":null,"pmid":"32528627","qualifying_conditions":null,"smiles":"NCCC(=O)N[C@@H](Cc1cnc[... | L3 | passive_permeability | sr_d71ebc17a7ff4a33b4c2da0172fb7139 | sr_a17fdc6a280b400a86fcd03a6b6dda60 | ["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=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=... | (B) | train | 87fb1352a03a1babacb4f601967b819c0f8bd48dc6d7261475539b768414a685 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:235cdc4eb429a011a5f1e3ad4aa3a594d9c091b4a5a26d75d100b941286855ae | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:235cdc4eb429a011a5f1e3ad4aa3a594d9c091b4a5a26d75d100b941286855ae | KXGVEGMKQFWNSR-LLQZFEROSA-N | PMATZTZNYRCHOR-CGLBZJNRSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.088496 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | PMATZTZNYRCHOR-CGLBZJNRSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | O=C1CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN1 | {
"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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"39273226","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","source_i... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The author notes that passive diffusion would be expected due to the compound's lipophilicity, but penetration is actually negligible.","measurement_text":null,"pmid":"1540489","qualifying_co... | L3 | passive_permeability | sr_d71ebc17a7ff4a33b4c2da0172fb7139 | sr_ed38891361194644a4b452ad3ab39e3a | ["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>CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1</SMILES>
- BBB transport label: passive_diffusion
- Extra details: High ionization at physiological pH and high plasma protein binding... | (B) | train | 65b94d1798c5becc7c10aad858f83214a7510dd7539e4cc7828848d186011b0b | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:b098a92f43fb9319dc06278e2dde45d141753e33e25774359ecd8e4841ed829d | bbb_martins:e5d2269eb67b0b21ad6d5495c2557632b68cdad74620bb3e6d84d6fda3c683f2 | bbb_martins:b098a92f43fb9319dc06278e2dde45d141753e33e25774359ecd8e4841ed829d | bbb_martins:e5d2269eb67b0b21ad6d5495c2557632b68cdad74620bb3e6d84d6fda3c683f2 | KXGVEGMKQFWNSR-LLQZFEROSA-N | MAEIEVLCKWDQJH-UHFFFAOYSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.079545 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | MAEIEVLCKWDQJH-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | c1ccc(Oc2ccccc2)cc1 | {
"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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"29163019","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","source_i... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"High ionization at physiological pH and high plasma protein binding contribute to poor penetration.","measurement_text":null,"pmid":"22705273","qualifying_conditions":null,"smi... | L3 | passive_permeability | sr_22f2f6aa0fdb48d797c6654206b2e8a9 | sr_f1fc1ecc03cd4a51925fb9bf1963730a | ["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>CSC</SMILES>
- BBB transport label: passive_diffusion
- Extra details: Low brain penetration is attributed to low passive diffusion permeability and log D < 1.
- Supporting evid... | (B) | train | 6f69d2370bad06f8404f3d5492a7b0d50b6fc4f39740e50914fb0f794f7caf15 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:b098a92f43fb9319dc06278e2dde45d141753e33e25774359ecd8e4841ed829d | bbb_martins:11b40d1d05d2c973fdec35fcbac16e2406bfde37830bac3e8f74cb02aa16b212 | bbb_martins:b098a92f43fb9319dc06278e2dde45d141753e33e25774359ecd8e4841ed829d | bbb_martins:11b40d1d05d2c973fdec35fcbac16e2406bfde37830bac3e8f74cb02aa16b212 | KXGVEGMKQFWNSR-LLQZFEROSA-N | QMMFVYPAHWMCMS-UHFFFAOYSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | CSC | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.039216 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | QMMFVYPAHWMCMS-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | parent:QMMFVYPAHWMCMS-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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"29163019","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","source_i... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"Low brain penetration is attributed to low passive diffusion permeability and log D < 1.","measurement_text":null,"pmid":"20641079","qualifying_conditions":null,"smiles":"CSC",... | L3 | passive_permeability | sr_22f2f6aa0fdb48d797c6654206b2e8a9 | sr_f18503c6c2594c8f9a8168a0b055624d | ["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>NCCc1ccc(O)cc1</SMILES>
- Supporting evidence: While tyramine (TYM) can pass through intestinal epithelial cells via passive diffusion, it cannot cross the blood-brain barrier (... | (B) | train | b006bad8a214159ff08605ae7fcfa6ef0e8a044964ec6efedddc353581a5d73a | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:5ad3e41853fad053ef5ea5d72a78e6cec7260662040227972c419a7a1c452f9a | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:5ad3e41853fad053ef5ea5d72a78e6cec7260662040227972c419a7a1c452f9a | KXGVEGMKQFWNSR-LLQZFEROSA-N | DZGWFCGJZKJUFP-UHFFFAOYSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | NCCc1ccc(O)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.030769 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | DZGWFCGJZKJUFP-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | 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,
"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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"Binds to FXR and exerts an anti-depressant effect.","measurement_text":null,"pmid":"38284649","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@... | {"assay_model":null,"bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"39596410","qualifying_conditions":null,"smiles":"NCCc1ccc(O)c(O)c1","source_index":167784,"source_record_id":"167784","source_smiles":"NCCc1ccc(O)c(O)c1","speci... | L3 | passive_permeability | sr_759c48d27d204401b9ae55d2a06f5fc2 | sr_e660910ee18e460f8bd40e716e0bd49e | ["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>NCCc1ccc(O)c(O)c1</SMILES>
- Extra details: The molecule is unable to cross the BBB via passive diffusion because it is largely ionized.
- Supporting evidence: Dopamine (138) is... | (B) | train | 1efba336b29fac6322aca65d5bf6269635b15fa2586f36b34057e71dc2a2d979 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:b098a92f43fb9319dc06278e2dde45d141753e33e25774359ecd8e4841ed829d | bbb_martins:86e60b8b3ee835fa25f1aac7a2892e8a67b0e5936eb8192049a2e4dffe96884f | bbb_martins:b098a92f43fb9319dc06278e2dde45d141753e33e25774359ecd8e4841ed829d | bbb_martins:86e60b8b3ee835fa25f1aac7a2892e8a67b0e5936eb8192049a2e4dffe96884f | KXGVEGMKQFWNSR-LLQZFEROSA-N | VYFYYTLLBUKUHU-UHFFFAOYSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | NCCc1ccc(O)c(O)c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.029412 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | VYFYYTLLBUKUHU-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | 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,
"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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"29163019","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","source_i... | {"assay_model":null,"bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The molecule is unable to cross the BBB via passive diffusion because it is largely ionized.","measurement_text":null,"pmid":"30208629","qualifying_conditions":null,"smiles":"NCCc1ccc(O)c(O)c1","s... | L3 | passive_permeability | sr_22f2f6aa0fdb48d797c6654206b2e8a9 | sr_7b2d34b3fe414561b4858b6c23b230ec | ["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>Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1</SMILES>
- Extra details: The authors reasoned the compound might passively diffuse into lesions due to observed BBB breakdown during HSE-like dise... | (B) | train | 994e7510b38d9881cd43bafb2d1edaf077500a3a5237cac89539a7ca9e66cb01 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:71d26b30b389998248cf33ed878f00b5a0cce944162fa71a6c1bd47ec58125eb | bbb_martins:705583e1c67f87a7af34f3aa16c79c8bb0325277a871366a295330ece860d726 | bbb_martins:71d26b30b389998248cf33ed878f00b5a0cce944162fa71a6c1bd47ec58125eb | KXGVEGMKQFWNSR-LLQZFEROSA-N | PSPFQEBFYXJZEV-UHFFFAOYSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.022727 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | PSPFQEBFYXJZEV-UHFFFAOYSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | c1ccc2c(c1)ncc1nccn12 | {
"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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"Binds to FXR and exerts an anti-depressant effect.","measurement_text":null,"pmid":"38284649","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@... | {"assay_model":null,"bbb_permeability_label":"poor_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"The authors reasoned the compound might passively diffuse into lesions due to observed BBB breakdown during HSE-like disease.","measurement_text":null,"pmid":"41065760","qualifying_conditions... | L3 | passive_permeability | sr_759c48d27d204401b9ae55d2a06f5fc2 | sr_30d542eb6bcb48adb1d62c81d24572cc | ["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>[131IH]</SMILES>
- BBB transport label: passive_diffusion
- Extra details: Uptake is associated with an active transport of I131 out of the CSF across the choroid plexus.
- Supp... | (B) | train | 1c325448b3f15bb1c0b263c8d87b0d5a7980b6e0856ee5ed8671567aa0922af9 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:ea40d745a8b7f212d790952ca741544b738d63dca94e54100ccc0129a60b32af | bbb_martins:b95c1711fddb35fd0754cfe094725a908f6d69aff57eb4691f9a3a33969128b1 | bbb_martins:ea40d745a8b7f212d790952ca741544b738d63dca94e54100ccc0129a60b32af | KXGVEGMKQFWNSR-LLQZFEROSA-N | XMBWDFGMSWQBCA-RNFDNDRNSA-N | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | [131IH] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | 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": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"__unknown__\",\"__... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","__unknown__","__unknown__","L3"] | KXGVEGMKQFWNSR-LLQZFEROSA-N | XMBWDFGMSWQBCA-RNFDNDRNSA-N | C1CCC2C(C1)CCC1C3CCCC3CCC21 | parent:XMBWDFGMSWQBCA-RNFDNDRNSA-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
} | 436 | 389 | 181 | id | train_only_exact_bucket.v24 | identity | {"assay_model":null,"bbb_permeability_label":"permeable","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"39273226","qualifying_conditions":null,"smiles":"C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","source_i... | {"assay_model":null,"bbb_permeability_label":"low_permeability","bbb_transport_label":"passive_diffusion","endpoint_name":null,"extra_details":"Uptake is associated with an active transport of I131 out of the CSF across the choroid plexus.","measurement_text":null,"pmid":"4881393","qualifying_conditions":null,"smiles":... | L3 | passive_permeability | sr_d71ebc17a7ff4a33b4c2da0172fb7139 | sr_ebaf1ff4967c475b8209eaf6448b64ee | ["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>COc1ccc(-c2nc3ccccc3c3nc(-c4ccccc4)c(-c4ccccc4)n23)cc1</SMILES>
- Assay model: BOILED-Egg model
- Extra details: Predicted using SWISS ADME.
- Supporting evidence: None of imida... | (B) | train | dcf6e8843f0d303d01f9a9fe5681179f00abca8969a106200b6fb9e6695edef3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:bf4388530ed3e3b3908d5f54fa669962c714f09595e1b43f0217b4b88aef101d | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:bf4388530ed3e3b3908d5f54fa669962c714f09595e1b43f0217b4b88aef101d | ZRSNZINYAWTAHE-UHFFFAOYSA-N | FGPPQNKPMDDFEU-UHFFFAOYSA-N | COc1ccc(C=O)cc1 | COc1ccc(-c2nc3ccccc3c3nc(-c4ccccc4)c(-c4ccccc4)n23)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=yolk of a boiled egg",
"unit_text=binary_outcome_class"
] | [
"assay_model=BOILED-Egg model",
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"boiled-egg\",\"__u... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.23913 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ZRSNZINYAWTAHE-UHFFFAOYSA-N | FGPPQNKPMDDFEU-UHFFFAOYSA-N | c1ccccc1 | c1ccc(-c2nc3c4ccccc4nc(-c4ccccc4)n3c2-c2ccccc2)cc1 | {
"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
} | 294 | 287 | 258 | id | train_only_exact_bucket.v24 | identity | {"assay_model":"yolk of a boiled egg","bbb_permeability_label":"good_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Data obtained from predicted ADME profiles.","measurement_text":null,"pmid":"35514372","qualifying_conditions":null,"smiles":"COc1ccc(C=O)cc1","source_index":174620,"source_... | {"assay_model":"BOILED-Egg model","bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Predicted using SWISS ADME.","measurement_text":null,"pmid":"37735489","qualifying_conditions":null,"smiles":"COc1ccc(-c2nc3ccccc3c3nc(-c4ccccc4)c(-c4ccccc4)n23)cc1","source_index":2... | L3 | passive_permeability | sr_b66a4e83fe984c7ca763614d4a18b825 | sr_3fdd8455b0294af2b06b5ea4ddff296b | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(C)cc4)c23)cc1</SMILES>
- Assay model: BOILED-Egg
- Supporting evidence: Only 9a and 9c compounds were found in the yellow zone of the BOILE... | (B) | train | 7cd80268f6c9e65b3d57922ad227b8878c3694093fe66261996134ad7b451b66 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:68060c881668919b38213d6323cbdfe57c919c4ec5f780ef8659cccf8dbf2f25 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:68060c881668919b38213d6323cbdfe57c919c4ec5f780ef8659cccf8dbf2f25 | ZRSNZINYAWTAHE-UHFFFAOYSA-N | ZXLFUSPRMZTXBD-UHFFFAOYSA-N | COc1ccc(C=O)cc1 | COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(C)cc4)c23)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=yolk of a boiled egg",
"unit_text=binary_outcome_class"
] | [
"assay_model=BOILED-Egg",
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"boiled-egg\",\"__u... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.211538 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ZRSNZINYAWTAHE-UHFFFAOYSA-N | ZXLFUSPRMZTXBD-UHFFFAOYSA-N | c1ccccc1 | c1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 | {
"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
} | 294 | 287 | 258 | id | train_only_exact_bucket.v24 | identity | {"assay_model":"yolk of a boiled egg","bbb_permeability_label":"good_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Data obtained from predicted ADME profiles.","measurement_text":null,"pmid":"35514372","qualifying_conditions":null,"smiles":"COc1ccc(C=O)cc1","source_index":174620,"source_... | {"assay_model":"BOILED-Egg","bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"37687256","qualifying_conditions":null,"smiles":"COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(C)cc4)c23)cc1","source_index":231965,"source_record_id":"231965",... | L3 | passive_permeability | sr_b66a4e83fe984c7ca763614d4a18b825 | sr_adeed3563a804c80956cc42be1a514c6 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc([N+](=O)[O-])cc4)c23)cc1</SMILES>
- Assay model: BOILED-Egg
- Supporting evidence: Only 9a and 9c compounds were found in the yellow zone o... | (B) | train | 26bf71846a0b805abc6d5645f92bc467acdbd4e1fed9ddc51842e624d30523a3 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:564c433f06a5493e1de61e095807e4848f89f951ff456f10e0b8c1cc5251eab2 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:564c433f06a5493e1de61e095807e4848f89f951ff456f10e0b8c1cc5251eab2 | ZRSNZINYAWTAHE-UHFFFAOYSA-N | RSGJOXNVGWOGCV-UHFFFAOYSA-N | COc1ccc(C=O)cc1 | COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc([N+](=O)[O-])cc4)c23)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=yolk of a boiled egg",
"unit_text=binary_outcome_class"
] | [
"assay_model=BOILED-Egg",
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"boiled-egg\",\"__u... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.210526 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ZRSNZINYAWTAHE-UHFFFAOYSA-N | RSGJOXNVGWOGCV-UHFFFAOYSA-N | c1ccccc1 | c1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 | {
"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
} | 294 | 287 | 258 | id | train_only_exact_bucket.v24 | identity | {"assay_model":"yolk of a boiled egg","bbb_permeability_label":"good_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Data obtained from predicted ADME profiles.","measurement_text":null,"pmid":"35514372","qualifying_conditions":null,"smiles":"COc1ccc(C=O)cc1","source_index":174620,"source_... | {"assay_model":"BOILED-Egg","bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"37687256","qualifying_conditions":null,"smiles":"COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc([N+](=O)[O-])cc4)c23)cc1","source_index":231969,"source_record_id... | L3 | passive_permeability | sr_b66a4e83fe984c7ca763614d4a18b825 | sr_dc39343fe03046ab9af56ce806408ddc | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(F)cc4)c23)cc1</SMILES>
- Assay model: BOILED-Egg
- Supporting evidence: Only 9a and 9c compounds were found in the yellow zone of the BOILE... | (B) | train | 9efde99df0a31cfe0adaa2e9e759af83e921da44d9bcec8e385b59adbf50be57 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:a4b8c96cabcce3472de6ae5d80355351564d51b66fcdba5d0f640e7b67000b86 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:a4b8c96cabcce3472de6ae5d80355351564d51b66fcdba5d0f640e7b67000b86 | ZRSNZINYAWTAHE-UHFFFAOYSA-N | JOJUTSAEJPFUHS-UHFFFAOYSA-N | COc1ccc(C=O)cc1 | COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(F)cc4)c23)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=yolk of a boiled egg",
"unit_text=binary_outcome_class"
] | [
"assay_model=BOILED-Egg",
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"boiled-egg\",\"__u... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.207547 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ZRSNZINYAWTAHE-UHFFFAOYSA-N | JOJUTSAEJPFUHS-UHFFFAOYSA-N | c1ccccc1 | c1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 | {
"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
} | 294 | 287 | 258 | id | train_only_exact_bucket.v24 | identity | {"assay_model":"yolk of a boiled egg","bbb_permeability_label":"good_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Data obtained from predicted ADME profiles.","measurement_text":null,"pmid":"35514372","qualifying_conditions":null,"smiles":"COc1ccc(C=O)cc1","source_index":174620,"source_... | {"assay_model":"BOILED-Egg","bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"37687256","qualifying_conditions":null,"smiles":"COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(F)cc4)c23)cc1","source_index":231966,"source_record_id":"231966",... | L3 | passive_permeability | sr_b66a4e83fe984c7ca763614d4a18b825 | sr_e6f3d01cf40b40068d69782fd68d8494 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(Br)cc4)c23)cc1</SMILES>
- Assay model: BOILED-Egg
- Supporting evidence: Only 9a and 9c compounds were found in the yellow zone of the BOIL... | (B) | train | 813f413661a42edd9363977f5a48938acccc702174eb373273c7ea7438073205 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:d0c7679686b72461b9baa782cf7447f563b60f83625f1473a85025cad419435b | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:d0c7679686b72461b9baa782cf7447f563b60f83625f1473a85025cad419435b | ZRSNZINYAWTAHE-UHFFFAOYSA-N | JOAKMYDEUOIYRI-UHFFFAOYSA-N | COc1ccc(C=O)cc1 | COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(Br)cc4)c23)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=yolk of a boiled egg",
"unit_text=binary_outcome_class"
] | [
"assay_model=BOILED-Egg",
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"boiled-egg\",\"__u... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.207547 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ZRSNZINYAWTAHE-UHFFFAOYSA-N | JOAKMYDEUOIYRI-UHFFFAOYSA-N | c1ccccc1 | c1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 | {
"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
} | 294 | 287 | 258 | id | train_only_exact_bucket.v24 | identity | {"assay_model":"yolk of a boiled egg","bbb_permeability_label":"good_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Data obtained from predicted ADME profiles.","measurement_text":null,"pmid":"35514372","qualifying_conditions":null,"smiles":"COc1ccc(C=O)cc1","source_index":174620,"source_... | {"assay_model":"BOILED-Egg","bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"37687256","qualifying_conditions":null,"smiles":"COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(Br)cc4)c23)cc1","source_index":231968,"source_record_id":"231968"... | L3 | passive_permeability | sr_b66a4e83fe984c7ca763614d4a18b825 | sr_0d869285a6aa49868c029e9239394ee6 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(Cl)cc4)c23)cc1</SMILES>
- Assay model: BOILED-Egg
- Supporting evidence: Only 9a and 9c compounds were found in the yellow zone of the BOIL... | (B) | train | 22d4440f278b66fb7e8928d43ada1c84028ad7f40e71a232489668651ac76bd7 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:edaf0092420d27c6034ce6f26c3aaa974d11d9684e957fcedf005625ba445dcb | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:edaf0092420d27c6034ce6f26c3aaa974d11d9684e957fcedf005625ba445dcb | ZRSNZINYAWTAHE-UHFFFAOYSA-N | BOUGZQVSBVLHRV-UHFFFAOYSA-N | COc1ccc(C=O)cc1 | COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(Cl)cc4)c23)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=yolk of a boiled egg",
"unit_text=binary_outcome_class"
] | [
"assay_model=BOILED-Egg",
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"boiled-egg\",\"__u... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.207547 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ZRSNZINYAWTAHE-UHFFFAOYSA-N | BOUGZQVSBVLHRV-UHFFFAOYSA-N | c1ccccc1 | c1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1 | {
"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
} | 294 | 287 | 258 | id | train_only_exact_bucket.v24 | identity | {"assay_model":"yolk of a boiled egg","bbb_permeability_label":"good_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Data obtained from predicted ADME profiles.","measurement_text":null,"pmid":"35514372","qualifying_conditions":null,"smiles":"COc1ccc(C=O)cc1","source_index":174620,"source_... | {"assay_model":"BOILED-Egg","bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"37687256","qualifying_conditions":null,"smiles":"COc1ccc(-c2nn(-c3ccccc3)c3nccc(-c4ccc(Cl)cc4)c23)cc1","source_index":231967,"source_record_id":"231967"... | L3 | passive_permeability | sr_b66a4e83fe984c7ca763614d4a18b825 | sr_b64672c9710a4a74afe38c0616a96176 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccccc4)c(C#N)c(-c4ccccc4)c23)cc1</SMILES>
- Assay model: BOILED-Egg
- Supporting evidence: Only 9a and 9c compounds were found in the yellow zone... | (B) | train | f0a93261fa80f68be91e3d22f50715734c1a41f58ac4a99cca70f97722f09ebd | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:61f1ed52c9d8a04fd43245cc4895a468d854f01202010330581803b246a705f8 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:61f1ed52c9d8a04fd43245cc4895a468d854f01202010330581803b246a705f8 | ZRSNZINYAWTAHE-UHFFFAOYSA-N | VOQQQONQKNUQGP-UHFFFAOYSA-N | COc1ccc(C=O)cc1 | COc1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccccc4)c(C#N)c(-c4ccccc4)c23)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=yolk of a boiled egg",
"unit_text=binary_outcome_class"
] | [
"assay_model=BOILED-Egg",
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"boiled-egg\",\"__u... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.203704 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ZRSNZINYAWTAHE-UHFFFAOYSA-N | VOQQQONQKNUQGP-UHFFFAOYSA-N | c1ccccc1 | c1ccc(-c2cc(-c3ccccc3)c3c(-c4ccccc4)nn(-c4ccccc4)c3n2)cc1 | {
"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
} | 294 | 287 | 258 | id | train_only_exact_bucket.v24 | identity | {"assay_model":"yolk of a boiled egg","bbb_permeability_label":"good_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Data obtained from predicted ADME profiles.","measurement_text":null,"pmid":"35514372","qualifying_conditions":null,"smiles":"COc1ccc(C=O)cc1","source_index":174620,"source_... | {"assay_model":"BOILED-Egg","bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"37687256","qualifying_conditions":null,"smiles":"COc1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccccc4)c(C#N)c(-c4ccccc4)c23)cc1","source_index":231971,"source_record_... | L3 | passive_permeability | sr_b66a4e83fe984c7ca763614d4a18b825 | sr_9cced949dbfe45b5bc91c739062482c4 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccccc4)c(C#N)c(-c4ccc(OC)cc4)c23)cc1</SMILES>
- Assay model: BOILED-Egg
- Supporting evidence: Only 9a and 9c compounds were found in the yellow ... | (B) | train | f08f0496e46a3366a6a38d7ec1f154e52bd346a8569f945728f189ad2a5504f4 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:5ffd870bc1a526724b590db5ee913e83fbfa75f5e74a87434d03f6dff4aa547f | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:5ffd870bc1a526724b590db5ee913e83fbfa75f5e74a87434d03f6dff4aa547f | ZRSNZINYAWTAHE-UHFFFAOYSA-N | KWXNHAUTRBVCKC-UHFFFAOYSA-N | COc1ccc(C=O)cc1 | COc1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccccc4)c(C#N)c(-c4ccc(OC)cc4)c23)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=yolk of a boiled egg",
"unit_text=binary_outcome_class"
] | [
"assay_model=BOILED-Egg",
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"boiled-egg\",\"__u... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.203704 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ZRSNZINYAWTAHE-UHFFFAOYSA-N | KWXNHAUTRBVCKC-UHFFFAOYSA-N | c1ccccc1 | c1ccc(-c2cc(-c3ccccc3)c3c(-c4ccccc4)nn(-c4ccccc4)c3n2)cc1 | {
"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
} | 294 | 287 | 258 | id | train_only_exact_bucket.v24 | identity | {"assay_model":"yolk of a boiled egg","bbb_permeability_label":"good_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Data obtained from predicted ADME profiles.","measurement_text":null,"pmid":"35514372","qualifying_conditions":null,"smiles":"COc1ccc(C=O)cc1","source_index":174620,"source_... | {"assay_model":"BOILED-Egg","bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"37687256","qualifying_conditions":null,"smiles":"COc1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccccc4)c(C#N)c(-c4ccc(OC)cc4)c23)cc1","source_index":231973,"source_rec... | L3 | passive_permeability | sr_b66a4e83fe984c7ca763614d4a18b825 | sr_73dc587836934231866c43839ccaf469 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__"] | |
You are comparing two experiments selected from similar assays.
The experimental details may differ.
Experiment A (known measurement)
<SMILES>COc1ccc(C2C(C#N)=C(N)Oc3ccc4ccc(O)cc4c32)cc1</SMILES>
- Assay model: Boil-Egg method
- Supporting evidence: The Boil-Egg method suggested no permeability to the blood–brain barr... | (B) | train | 35bb27f57aac315a4744c6aa3094c461d36c2da7895715e94b1ce28b07b2b050 | -1 | null | -1 | null | null | null | bbb_martins | direct_bbb | balanced_parent_morgan_first.v26 | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:e420c401fb454f651b752574cb2ead825a037b3143433a28bd1d0061d82bec9b | bbb_martins:3a2d312ca98e4a61084267cd2a1694326e52d3b6f261b1e3a898c2c9bfb08c3d | bbb_martins:e420c401fb454f651b752574cb2ead825a037b3143433a28bd1d0061d82bec9b | ZRSNZINYAWTAHE-UHFFFAOYSA-N | LBBACSXDCQZRLS-UHFFFAOYSA-N | COc1ccc(C=O)cc1 | COc1ccc(C2C(C#N)=C(N)Oc3ccc4ccc(O)cc4c32)cc1 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | exact_v10_pair_bucket_and_level | exact_v10_pair_bucket_and_level | [
"assay_model=yolk of a boiled egg",
"unit_text=binary_outcome_class"
] | [
"assay_model=Boil-Egg method",
"unit_text=binary_outcome_class"
] | same_exact_v10_pair_bucket_and_level | 1 | 1 | null | null | 1 | 0 | far | 1 | 0 | 1 | null | {
"nontransfer": 0.9124725430798786,
"transfer": 0.08752745692012147
} | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | L3 | binary | {
"calibration_sha256": "539e8c9c50ad55fc1a29f5cbc3c6a40ab63d815b1ae2e79cfad478ac8067f8db",
"groups": {
"assay_concept": "L3",
"measurement_kind": "binary",
"query_condition_group": "[\"direct_bbb\",\"bbb_permeability_outcome\",\"binary_outcome_class\",\"bbb_permeability_binary.v1\",\"boiled-egg\",\"__u... | 1 | null | 0.087527 | null | 0.087527 | 0.912473 | query_disjoint_ratio_conflict_gated.v26 | 0 | true | 0.2 | -1 | -1 | -1 | direct_nonvoting | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__","L3"] | ZRSNZINYAWTAHE-UHFFFAOYSA-N | LBBACSXDCQZRLS-UHFFFAOYSA-N | c1ccccc1 | C1=CC(c2ccccc2)c2c(ccc3ccccc23)O1 | {
"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
} | 294 | 287 | 258 | id | train_only_exact_bucket.v24 | identity | {"assay_model":"yolk of a boiled egg","bbb_permeability_label":"good_penetration","bbb_transport_label":null,"endpoint_name":null,"extra_details":"Data obtained from predicted ADME profiles.","measurement_text":null,"pmid":"35514372","qualifying_conditions":null,"smiles":"COc1ccc(C=O)cc1","source_index":174620,"source_... | {"assay_model":"Boil-Egg method","bbb_permeability_label":"impermeable","bbb_transport_label":null,"endpoint_name":null,"extra_details":null,"measurement_text":null,"pmid":"38555345","qualifying_conditions":null,"smiles":"COc1ccc(C2C(C#N)=C(N)Oc3ccc4ccc(O)cc4c32)cc1","source_index":132049,"source_record_id":"132049","s... | L3 | passive_permeability | sr_b66a4e83fe984c7ca763614d4a18b825 | sr_80e81ee821664ffab4f5f105c7242292 | ["direct_bbb","bbb_permeability_outcome","binary_outcome_class","bbb_permeability_binary.v1","boiled-egg","__unknown__"] |
End of preview. Expand in Data Studio
BBB Martins record-level V26 L3
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': 164231, 'validation_ranking': 5923, 'test_ranking': 3355}
- Downloads last month
- 173