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 molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>C[C... | (A) | train | 86a512b92dce4bab906efd36c8974df621efb97d63448513f0917dbfb51514b2 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_DFB01A41AB82E22F9251 | BBBCTX_101E811A18EFD5E0C79E | NULL_DFB01A41AB82E22F9251 | YKQOSKADJPQZHB-RGYSVOEGSA-N | DOBNVUFHFMVMDB-BEFAXECRSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 5 | 0.8 | 0.8 | 0 | 0 | near | 0.2 | 0.2 | 0 | 0.433303 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0 | 0 | 0.982014 | 0.433303 | 0.982014 | 0.017986 | vote_mean | 1 | true | 0.137255 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | DOBNVUFHFMVMDB-BEFAXECRSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CCC... | (A) | train | 011c95abfb72c66ea75b58b26a0c390ee64090c66d3bdfb56a0a38c46d1f92a5 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_43B959CAB27FA22A2023 | BBBCTX_101E811A18EFD5E0C79E | NULL_43B959CAB27FA22A2023 | YKQOSKADJPQZHB-RGYSVOEGSA-N | NENPYTRHICXVCS-YNEHKIRRSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 6 | 0.8 | 0.833333 | 0 | 0 | near | 0.2 | 0.166667 | 0.033333 | 0.433303 | {
"nontransfer": 0.038026052510767405,
"transfer": 0.9619739474892326
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.033333 | 0.076928 | 0.961974 | 0.433303 | 0.961974 | 0.038026 | vote_mean | 1 | true | 0.137255 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | NENPYTRHICXVCS-YNEHKIRRSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CCO... | (A) | train | be7884fdac5ce9acf8ee32b9e360e8a7ff721b1642e3830aefae73cba8f1ee44 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_10C8F04E866CCB0FC4CE | BBBCTX_101E811A18EFD5E0C79E | NULL_10C8F04E866CCB0FC4CE | YKQOSKADJPQZHB-RGYSVOEGSA-N | VSZGPKBBMSAYNT-RRFJBIMHSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 12 | 0.8 | 0.75 | 0 | 0 | near | 0.2 | 0.25 | 0.05 | 0.433303 | {
"nontransfer": 0.05488462386481674,
"transfer": 0.9451153761351833
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.05 | 0.115393 | 0.945115 | 0.433303 | 0.945115 | 0.054885 | vote_mean | 1 | true | 0.133333 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | VSZGPKBBMSAYNT-RRFJBIMHSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>NCC... | (A) | train | 0b676dc7f4c2e708e75e948fcb9d9650e3926b2698d0eeaeedff52a1c0c2e7fc | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_748F3DDF743C3E4EF6A6 | BBBCTX_101E811A18EFD5E0C79E | NULL_748F3DDF743C3E4EF6A6 | YKQOSKADJPQZHB-RGYSVOEGSA-N | BTCSSZJGUNDROE-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | NCCCC(=O)O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 5 | 0.8 | 0.8 | 0 | 0 | near | 0.2 | 0.2 | 0 | 0.433303 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0 | 0 | 0.982014 | 0.433303 | 0.982014 | 0.017986 | vote_mean | 1 | true | 0.123457 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | BTCSSZJGUNDROE-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CCN... | (A) | train | cb827675dac3353f1b12244c7f6b05c043ade62b50292d580a63c097132ecb5d | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_367A9B8BD1E551D26F02 | BBBCTX_101E811A18EFD5E0C79E | NULL_367A9B8BD1E551D26F02 | YKQOSKADJPQZHB-RGYSVOEGSA-N | WHTVZRBIWZFKQO-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 4 | 0.8 | 0.75 | 0 | 0 | near | 0.2 | 0.25 | 0.05 | 0.433303 | {
"nontransfer": 0.05488462386481674,
"transfer": 0.9451153761351833
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.05 | 0.115393 | 0.945115 | 0.433303 | 0.945115 | 0.054885 | vote_mean | 1 | true | 0.121495 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | WHTVZRBIWZFKQO-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CCN... | (A) | train | 5a92762159b14d71998624c56175ff72e7f73e7600521f3fee4e88b29dccc638 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_E5AB65DFE3B436183809 | BBBCTX_101E811A18EFD5E0C79E | NULL_E5AB65DFE3B436183809 | YKQOSKADJPQZHB-RGYSVOEGSA-N | BGRJTUBHPOOWDU-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 6 | 0.8 | 0.833333 | 0 | 0 | near | 0.2 | 0.166667 | 0.033333 | 0.433303 | {
"nontransfer": 0.038026052510767405,
"transfer": 0.9619739474892326
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.033333 | 0.076928 | 0.961974 | 0.433303 | 0.961974 | 0.038026 | vote_mean | 1 | true | 0.115044 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | BGRJTUBHPOOWDU-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CC1... | (A) | train | 9f54ad713d178a1f5687950c439c518bcfa00aa7a877d57104df5787f3f802d7 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_715D0BB8141FC4FCF830 | BBBCTX_101E811A18EFD5E0C79E | NULL_715D0BB8141FC4FCF830 | YKQOSKADJPQZHB-RGYSVOEGSA-N | JGSARLDLIJGVTE-MBNYWOFBSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 9 | 0.8 | 0.777778 | 0 | 0 | near | 0.2 | 0.222222 | 0.022222 | 0.433303 | {
"nontransfer": 0.029680247520971315,
"transfer": 0.9703197524790287
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.022222 | 0.051286 | 0.97032 | 0.433303 | 0.97032 | 0.02968 | vote_mean | 1 | true | 0.11215 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | JGSARLDLIJGVTE-MBNYWOFBSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>C=C... | (A) | train | 82720c33f8b71e4e60223fd949f78bcfdcfd93276402bf239a7cfcc8d21f0b97 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_BE088C21D0FF52F1E4F4 | BBBCTX_101E811A18EFD5E0C79E | NULL_BE088C21D0FF52F1E4F4 | YKQOSKADJPQZHB-RGYSVOEGSA-N | LOUPRKONTZGTKE-LHHVKLHASA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 8 | 0.8 | 0.75 | 0 | 0 | near | 0.2 | 0.25 | 0.05 | 0.433303 | {
"nontransfer": 0.05488462386481674,
"transfer": 0.9451153761351833
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.05 | 0.115393 | 0.945115 | 0.433303 | 0.945115 | 0.054885 | vote_mean | 1 | true | 0.111111 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | LOUPRKONTZGTKE-LHHVKLHASA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>C[C... | (A) | train | bb4de0c46b87663c0dffcfea94d03ca90f8664a37b1ace840fd4160c0d950f19 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_4D4C11613EA7E42A6B2A | BBBCTX_101E811A18EFD5E0C79E | NULL_4D4C11613EA7E42A6B2A | YKQOSKADJPQZHB-RGYSVOEGSA-N | AYFVYJQAPQTCCC-GBXIJSLDSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | C[C@@H](O)[C@H](N)C(=O)O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 4 | 0.8 | 0.75 | 0 | 0 | near | 0.2 | 0.25 | 0.05 | 0.433303 | {
"nontransfer": 0.05488462386481674,
"transfer": 0.9451153761351833
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.05 | 0.115393 | 0.945115 | 0.433303 | 0.945115 | 0.054885 | vote_mean | 1 | true | 0.108434 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | AYFVYJQAPQTCCC-GBXIJSLDSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>COc... | (A) | train | 9ff856e17ad103d2edd5b286aae2ab5f3e45a356f69c9b459005aa45c47e12eb | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_3A4357044322250D55CC | BBBCTX_101E811A18EFD5E0C79E | NULL_3A4357044322250D55CC | YKQOSKADJPQZHB-RGYSVOEGSA-N | OSFCMRGOZNQUSW-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 13 | 0.8 | 0.846154 | 0 | 0 | near | 0.2 | 0.153846 | 0.046154 | 0.433303 | {
"nontransfer": 0.05045805381410107,
"transfer": 0.9495419461858989
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.046154 | 0.106516 | 0.949542 | 0.433303 | 0.949542 | 0.050458 | vote_mean | 1 | true | 0.103175 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | OSFCMRGOZNQUSW-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CCC... | (A) | train | bf293f7294f8e9969007ae353b0e68d7c142d5d84556840b2bf87fb2bc56b7c0 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_A906D08EF24669088F74 | BBBCTX_101E811A18EFD5E0C79E | NULL_A906D08EF24669088F74 | YKQOSKADJPQZHB-RGYSVOEGSA-N | RAVIZVQZGXBOQO-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 12 | 0.8 | 0.75 | 0 | 0 | near | 0.2 | 0.25 | 0.05 | 0.433303 | {
"nontransfer": 0.05488462386481674,
"transfer": 0.9451153761351833
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.05 | 0.115393 | 0.945115 | 0.433303 | 0.945115 | 0.054885 | vote_mean | 1 | true | 0.1 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | RAVIZVQZGXBOQO-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>NC(... | (A) | train | 45d949a4e74977579715df610816b7d5699f67cc97088971391377e75811495b | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_DFDCD5F1681A9DF4C576 | BBBCTX_101E811A18EFD5E0C79E | NULL_DFDCD5F1681A9DF4C576 | YKQOSKADJPQZHB-RGYSVOEGSA-N | BNQDCRGUHNALGH-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | NC(CO)C(=O)NNCc1ccc(O)c(O)c1O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 5 | 0.8 | 0.8 | 0 | 0 | near | 0.2 | 0.2 | 0 | 0.433303 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0 | 0 | 0.982014 | 0.433303 | 0.982014 | 0.017986 | vote_mean | 1 | true | 0.089109 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | BNQDCRGUHNALGH-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>NC[... | (A) | train | 26e4d6d06acfb6c5ddff7de1a64520fe19487eafb14d74f31928f8d3432c9451 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_8559902D6DE4BF0AF4D9 | BBBCTX_101E811A18EFD5E0C79E | NULL_8559902D6DE4BF0AF4D9 | YKQOSKADJPQZHB-RGYSVOEGSA-N | SFLSHLFXELFNJZ-QMMMGPOBSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | NC[C@H](O)c1ccc(O)c(O)c1 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 9 | 0.8 | 0.777778 | 0 | 0 | near | 0.2 | 0.222222 | 0.022222 | 0.433303 | {
"nontransfer": 0.029680247520971315,
"transfer": 0.9703197524790287
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.022222 | 0.051286 | 0.97032 | 0.433303 | 0.97032 | 0.02968 | vote_mean | 1 | true | 0.087912 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | SFLSHLFXELFNJZ-QMMMGPOBSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>NCC... | (A) | train | be430f1be5ba4d355f2f8d1119b69533dee2f2f96cf4d67958ccbeeadb717b5e | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_3C2AC5B0EEDB5029CD4E | BBBCTX_101E811A18EFD5E0C79E | NULL_3C2AC5B0EEDB5029CD4E | YKQOSKADJPQZHB-RGYSVOEGSA-N | ZGXJTSGNIOSYLO-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | NCC(=O)CCC(=O)O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 4 | 0.8 | 0.75 | 0 | 0 | near | 0.2 | 0.25 | 0.05 | 0.433303 | {
"nontransfer": 0.05488462386481674,
"transfer": 0.9451153761351833
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.05 | 0.115393 | 0.945115 | 0.433303 | 0.945115 | 0.054885 | vote_mean | 1 | true | 0.082353 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | ZGXJTSGNIOSYLO-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CC(... | (A) | train | bd1c0e5186c0e30dde2dda5a044f75c1e80bc8108abbd4bfa8eb7c2ba43e0a20 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_0493E2A85E5865F0903F | BBBCTX_101E811A18EFD5E0C79E | NULL_0493E2A85E5865F0903F | YKQOSKADJPQZHB-RGYSVOEGSA-N | RCINICONZNJXQF-MZXODVADSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 26 | 0.8 | 0.769231 | 0 | 0 | near | 0.2 | 0.230769 | 0.030769 | 0.433303 | {
"nontransfer": 0.035919601069795415,
"transfer": 0.9640803989302046
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.030769 | 0.071011 | 0.96408 | 0.433303 | 0.96408 | 0.03592 | vote_mean | 1 | true | 0.08 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | RCINICONZNJXQF-MZXODVADSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>Nc1... | (A) | train | 7530a1644630734f806c3337c5453d4410db0050338659f3885eac579f9e46a5 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_E8C9BB9ECF6F2B89B9FD | BBBCTX_101E811A18EFD5E0C79E | NULL_E8C9BB9ECF6F2B89B9FD | YKQOSKADJPQZHB-RGYSVOEGSA-N | SDUQYLNIPVEERB-QPPQHZFASA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 4 | 0.8 | 0.75 | 0 | 0 | near | 0.2 | 0.25 | 0.05 | 0.433303 | {
"nontransfer": 0.05488462386481674,
"transfer": 0.9451153761351833
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.05 | 0.115393 | 0.945115 | 0.433303 | 0.945115 | 0.054885 | vote_mean | 1 | true | 0.074074 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | SDUQYLNIPVEERB-QPPQHZFASA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>N[C... | (A) | train | 05917a7edfcffa2cba6a36e4e4f3a023c36cc7bc6f8f28a200183c7e7a3f4c36 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_CA1E0AF49FD515EC5C68 | BBBCTX_101E811A18EFD5E0C79E | NULL_CA1E0AF49FD515EC5C68 | YKQOSKADJPQZHB-RGYSVOEGSA-N | SGDBTWWWUNNDEQ-LBPRGKRZSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 4 | 0.8 | 0.75 | 0 | 0 | near | 0.2 | 0.25 | 0.05 | 0.433303 | {
"nontransfer": 0.05488462386481674,
"transfer": 0.9451153761351833
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.05 | 0.115393 | 0.945115 | 0.433303 | 0.945115 | 0.054885 | vote_mean | 1 | true | 0.069307 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | SGDBTWWWUNNDEQ-LBPRGKRZSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>COc... | (A) | train | 920d42465fba2617583cef0c09a008c92523379d643e386a76a8342af8dd5b0f | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_AA1C94C72FE4FA47F2BE | BBBCTX_101E811A18EFD5E0C79E | NULL_AA1C94C72FE4FA47F2BE | YKQOSKADJPQZHB-RGYSVOEGSA-N | OGHNVEJMJSYVRP-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 5 | 0.8 | 0.8 | 0 | 0 | near | 0.2 | 0.2 | 0 | 0.433303 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0 | 0 | 0.982014 | 0.433303 | 0.982014 | 0.017986 | vote_mean | 1 | true | 0.068966 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | OGHNVEJMJSYVRP-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CNS... | (A) | train | ce4755fe8c95dd48d07f76b0783f20948bc5f47819598afa85b133d362222c71 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_ECE0677C2B170422F80B | BBBCTX_101E811A18EFD5E0C79E | NULL_ECE0677C2B170422F80B | YKQOSKADJPQZHB-RGYSVOEGSA-N | KQKPFRSPSRPDEB-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 7 | 0.8 | 0.857143 | 0 | 0 | near | 0.2 | 0.142857 | 0.057143 | 0.433303 | {
"nontransfer": 0.06409022784507179,
"transfer": 0.9359097721549282
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.057143 | 0.131877 | 0.93591 | 0.433303 | 0.93591 | 0.06409 | vote_mean | 1 | true | 0.063636 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | KQKPFRSPSRPDEB-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>O=C... | (A) | train | b47daa000da3faf59fdca9e2e5dc5655c931f460e15b5048058dae3250bfdfa0 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_11FB5D4516F8FA576E1E | BBBCTX_101E811A18EFD5E0C79E | NULL_11FB5D4516F8FA576E1E | YKQOSKADJPQZHB-RGYSVOEGSA-N | ZKLPARSLTMPFCP-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 10 | 0.8 | 0.8 | 0 | 0 | near | 0.2 | 0.2 | 0 | 0.433303 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0 | 0 | 0.982014 | 0.433303 | 0.982014 | 0.017986 | vote_mean | 1 | true | 0.063063 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | ZKLPARSLTMPFCP-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CC(... | (A) | train | abfbf59d3d2e920bbf1174dc8e30db2042c7477151349a0ad99ff4e6ac8d6566 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_51BAA38A683D96EA65A7 | BBBCTX_101E811A18EFD5E0C79E | NULL_51BAA38A683D96EA65A7 | YKQOSKADJPQZHB-RGYSVOEGSA-N | FUOOLUPWFVMBKG-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CC(C)(N)C(=O)O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 4 | 0.8 | 0.75 | 0 | 0 | near | 0.2 | 0.25 | 0.05 | 0.433303 | {
"nontransfer": 0.05488462386481674,
"transfer": 0.9451153761351833
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.05 | 0.115393 | 0.945115 | 0.433303 | 0.945115 | 0.054885 | vote_mean | 1 | true | 0.060241 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | FUOOLUPWFVMBKG-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>O=C... | (A) | train | 4a122a70b5cee27d053fe097bcc0a0e47d99410fd2b2d11ad73d3b5ab58c4644 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_B6A33D10904128674990 | BBBCTX_101E811A18EFD5E0C79E | NULL_B6A33D10904128674990 | YKQOSKADJPQZHB-RGYSVOEGSA-N | NCNRHFGMJRPRSK-MDZDMXLPSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 5 | 0.8 | 0.8 | 0 | 0 | near | 0.2 | 0.2 | 0 | 0.433303 | {
"nontransfer": 0.01798620996209155,
"transfer": 0.9820137900379085
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0 | 0 | 0.982014 | 0.433303 | 0.982014 | 0.017986 | vote_mean | 1 | true | 0.055556 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | NCNRHFGMJRPRSK-MDZDMXLPSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>O=C... | (A) | train | 8b71565992d43f3bccafeda8607ab2f0401b0c704bdde26eb8c04922afae1358 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_2929F9A0324C612BC6F5 | BBBCTX_101E811A18EFD5E0C79E | NULL_2929F9A0324C612BC6F5 | YKQOSKADJPQZHB-RGYSVOEGSA-N | PVNIIMVLHYAWGP-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | O=C(O)c1cccnc1 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 4 | 0.8 | 0.75 | 0 | 0 | near | 0.2 | 0.25 | 0.05 | 0.433303 | {
"nontransfer": 0.05488462386481674,
"transfer": 0.9451153761351833
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.05 | 0.115393 | 0.945115 | 0.433303 | 0.945115 | 0.054885 | vote_mean | 1 | true | 0.054348 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | PVNIIMVLHYAWGP-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CS(... | (A) | train | e9b8bdeb88690383d17a556c13d17ae08997a106c8008cc450785cf5c97b28cb | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_D9CFB51ED424A5A4C73A | BBBCTX_101E811A18EFD5E0C79E | NULL_D9CFB51ED424A5A4C73A | YKQOSKADJPQZHB-RGYSVOEGSA-N | BCFGMOOMADDAQU-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 10 | 0.8 | 0.7 | 0 | 0 | near | 0.2 | 0.3 | 0.1 | 0.433303 | {
"nontransfer": 0.15549362455632498,
"transfer": 0.844506375443675
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.1 | 0.230785 | 0.844506 | 0.433303 | 0.844506 | 0.155494 | vote_mean | 1 | true | 0.049296 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | BCFGMOOMADDAQU-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CCC... | (B) | train | aaf9643efc962c3ba6c33b493d96f9d05e4a321413b1895b2baf646283315723 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | BBBCTX_559A2011EA48F0658F7C | BBBCTX_101E811A18EFD5E0C79E | BBBCTX_559A2011EA48F0658F7C | YKQOSKADJPQZHB-RGYSVOEGSA-N | BSSIRFLGSWHWDE-UHFFFAOYSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCC(C)CCCCC(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC(C(=O)NC(CCNCS(=O)(=O)[O-])C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCNCS(=O)(=O)[O-])NC1=O)C(C)O | disease=meningitis_unspecified | disease=meningitis_unspecified | external | external | [
"disease=meningitis_unspecified"
] | [
"disease=meningitis_unspecified"
] | exact_condition | 5 | 1 | 0.8 | 1 | 0 | 1 | far | 0.2 | 1 | 0.8 | 0.433303 | {
"nontransfer": 0.9999994765477835,
"transfer": 5.234522164606933e-7
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.8 | 1.846282 | 0.000001 | 0.433303 | 0.000001 | 0.999999 | vote_mean | 0 | true | 0.758242 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | BSSIRFLGSWHWDE-UHFFFAOYSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>C[C... | (B) | train | a2d50685ad654fb17710fd97a41ae03c69cd6c8097163fde3aca123508f8e37a | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_F3910E5B6888A825FAF3 | BBBCTX_101E811A18EFD5E0C79E | NULL_F3910E5B6888A825FAF3 | YKQOSKADJPQZHB-RGYSVOEGSA-N | JTWBPPDWIGXCFF-IKEMYUKKSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | C[C@@H](O)C(NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)NC([C@@H](C)O)C(=O)N1)C(=O)O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 0 | far | 0.2 | 0 | 0.2 | 0.433303 | {
"nontransfer": 0.6492410639362844,
"transfer": 0.3507589360637155
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.2 | 0.46157 | 0.350759 | 0.433303 | 0.350759 | 0.649241 | vote_mean | 0 | true | 0.294521 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | JTWBPPDWIGXCFF-IKEMYUKKSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>C[C... | (B) | train | 44360ce5e274796c467ecd313f4f9c28a618a1cd94f531b58db20915f50d154f | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_995E9E9BBDD8BB2E84B0 | BBBCTX_101E811A18EFD5E0C79E | NULL_995E9E9BBDD8BB2E84B0 | YKQOSKADJPQZHB-RGYSVOEGSA-N | DEQANNDTNATYII-OULOTJBUSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 0 | far | 0.2 | 0 | 0.2 | 0.433303 | {
"nontransfer": 0.6492410639362844,
"transfer": 0.3507589360637155
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.2 | 0.46157 | 0.350759 | 0.433303 | 0.350759 | 0.649241 | vote_mean | 0 | true | 0.286822 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | DEQANNDTNATYII-OULOTJBUSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CC[... | (B) | train | 01f32709d26c9c53a3ee82e823d377729d2929c14c538908ea00520e57cf379f | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_BB99BEB9BBED44F21293 | BBBCTX_101E811A18EFD5E0C79E | NULL_BB99BEB9BBED44F21293 | YKQOSKADJPQZHB-RGYSVOEGSA-N | JYIKNQVWKBUSNH-WVDDFWQHSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 3 | 0.8 | 1 | 0 | 0 | far | 0.2 | 0 | 0.2 | 0.433303 | {
"nontransfer": 0.6492410639362844,
"transfer": 0.3507589360637155
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.2 | 0.46157 | 0.350759 | 0.433303 | 0.350759 | 0.649241 | vote_mean | 0 | true | 0.286765 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | JYIKNQVWKBUSNH-WVDDFWQHSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CCC... | (B) | train | f709914475f6d9f41eba31d4a43a9b1b759d19ba63027265ee221259920af85f | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | BBBCTX_8D22C144EA60840F408D | BBBCTX_101E811A18EFD5E0C79E | BBBCTX_8D22C144EA60840F408D | YKQOSKADJPQZHB-RGYSVOEGSA-N | DOAKLVKFURWEDJ-QCMAZARJSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C | disease=meningitis_unspecified | disease=meningitis_unspecified | external | external | [
"disease=meningitis_unspecified"
] | [
"disease=meningitis_unspecified"
] | exact_condition | 5 | 1 | 0.8 | 1 | 0 | 0 | far | 0.2 | 0 | 0.2 | 0.433303 | {
"nontransfer": 0.6492410639362844,
"transfer": 0.3507589360637155
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.2 | 0.46157 | 0.350759 | 0.433303 | 0.350759 | 0.649241 | vote_mean | 0 | true | 0.270968 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | DOAKLVKFURWEDJ-QCMAZARJSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CC[... | (B) | train | 1c0a424575b332d4873edbc2a78444d269d2a6cc1e7671a9bc959283482eb7be | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_71F6FB92F0369B374BEB | BBBCTX_101E811A18EFD5E0C79E | NULL_71F6FB92F0369B374BEB | YKQOSKADJPQZHB-RGYSVOEGSA-N | FCYHSMMFZBVBRY-FEBGRODTSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC(=O)NCCCC[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(C)=O)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)C(=O)N1)C(N)=O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 1 | far | 0.2 | 1 | 0.8 | 0.433303 | {
"nontransfer": 0.9999994765477835,
"transfer": 5.234522164606933e-7
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.8 | 1.846282 | 0.000001 | 0.433303 | 0.000001 | 0.999999 | vote_mean | 0 | true | 0.263889 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | FCYHSMMFZBVBRY-FEBGRODTSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CCC... | (B) | train | 63483dc8bb64ecc7e0ff706386bd8407568461a23957a1e95a754175353c63c6 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_C9D84A51D4AD5D6602F1 | BBBCTX_101E811A18EFD5E0C79E | NULL_C9D84A51D4AD5D6602F1 | YKQOSKADJPQZHB-RGYSVOEGSA-N | MBYDCPOKVKDSFD-JTJYXVOQSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 0 | far | 0.2 | 0 | 0.2 | 0.433303 | {
"nontransfer": 0.6492410639362844,
"transfer": 0.3507589360637155
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.2 | 0.46157 | 0.350759 | 0.433303 | 0.350759 | 0.649241 | vote_mean | 0 | true | 0.223214 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | MBYDCPOKVKDSFD-JTJYXVOQSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CC[... | (B) | train | e3b21dcb7da846e841314b13ba397716b632903fa91117329421639c36a2d49a | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_E4E8B92DB81EB1583EDE | BBBCTX_101E811A18EFD5E0C79E | NULL_E4E8B92DB81EB1583EDE | YKQOSKADJPQZHB-RGYSVOEGSA-N | WOPZMFQRCBYPJU-NTXHZHDSSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1c... | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 0 | far | 0.2 | 0 | 0.2 | 0.433303 | {
"nontransfer": 0.6492410639362844,
"transfer": 0.3507589360637155
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.2 | 0.46157 | 0.350759 | 0.433303 | 0.350759 | 0.649241 | vote_mean | 0 | true | 0.220859 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | WOPZMFQRCBYPJU-NTXHZHDSSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CC(... | (B) | train | 2b4410449610e3a08f7050920a7939d52c8cd72acc2c798535c5629e07f44a79 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_E799FFBD1E13BD4441BF | BBBCTX_101E811A18EFD5E0C79E | NULL_E799FFBD1E13BD4441BF | YKQOSKADJPQZHB-RGYSVOEGSA-N | YVFFCSSMTOXAQS-ZETCQYMHSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CC(C)C[C@H](NC(=O)CCN)C(=O)O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 1 | far | 0.2 | 1 | 0.8 | 0.433303 | {
"nontransfer": 0.9999994765477835,
"transfer": 5.234522164606933e-7
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.8 | 1.846282 | 0.000001 | 0.433303 | 0.000001 | 0.999999 | vote_mean | 0 | true | 0.211765 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | YVFFCSSMTOXAQS-ZETCQYMHSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CC[... | (B) | train | cf980a161c90d31deba6e2f7b3024fb2845d01778ba38f0e74b01af5d7cbfe5f | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_5B309A52CF96DEC704D4 | BBBCTX_101E811A18EFD5E0C79E | NULL_5B309A52CF96DEC704D4 | YKQOSKADJPQZHB-RGYSVOEGSA-N | NJEYLEUCEPGDMG-QSCRDCPQSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CC[C@@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 1 | far | 0.2 | 1 | 0.8 | 0.433303 | {
"nontransfer": 0.9999994765477835,
"transfer": 5.234522164606933e-7
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.8 | 1.846282 | 0.000001 | 0.433303 | 0.000001 | 0.999999 | vote_mean | 0 | true | 0.208333 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | NJEYLEUCEPGDMG-QSCRDCPQSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>C=C... | (B) | train | f99483bb0c2986e77bb2e3ddf09fc3cecc8ee63c980d516e232a49336789d453 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_16F872F8696523F45429 | BBBCTX_101E811A18EFD5E0C79E | NULL_16F872F8696523F45429 | YKQOSKADJPQZHB-RGYSVOEGSA-N | SRUWWOSWHXIIIA-UKPGNTDSSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | C=C1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)Cc2ccccc2)[C@H](C)C(=O)N(C)[C@@H](C(=O)O)CCC(=O)N1C | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 1 | far | 0.2 | 1 | 0.8 | 0.433303 | {
"nontransfer": 0.9999994765477835,
"transfer": 5.234522164606933e-7
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.8 | 1.846282 | 0.000001 | 0.433303 | 0.000001 | 0.999999 | vote_mean | 0 | true | 0.206897 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | SRUWWOSWHXIIIA-UKPGNTDSSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CCC... | (B) | train | 07bf9b948b74dbc432c206808533532a4ed19e163f2193be1596d7cfe6c9b3da | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_EBFC58E5E4181F66600A | BBBCTX_101E811A18EFD5E0C79E | NULL_EBFC58E5E4181F66600A | YKQOSKADJPQZHB-RGYSVOEGSA-N | JHVAMHSQVVQIOT-MFAJLEFUSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 0 | far | 0.2 | 0 | 0.2 | 0.433303 | {
"nontransfer": 0.6492410639362844,
"transfer": 0.3507589360637155
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.2 | 0.46157 | 0.350759 | 0.433303 | 0.350759 | 0.649241 | vote_mean | 0 | true | 0.20438 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | JHVAMHSQVVQIOT-MFAJLEFUSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>COc... | (B) | train | 5963da1b8a7dcc1a3f3182efbf3fd9b2d8ad72182f4facc06090f8ea97cbc799 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_5BE9ABFF759FF1D234E4 | BBBCTX_101E811A18EFD5E0C79E | NULL_5BE9ABFF759FF1D234E4 | YKQOSKADJPQZHB-RGYSVOEGSA-N | NXNRAECHCJZNRF-JBACZVJFSA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3 | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 0 | far | 0.2 | 0 | 0.2 | 0.433303 | {
"nontransfer": 0.6492410639362844,
"transfer": 0.3507589360637155
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.2 | 0.46157 | 0.350759 | 0.433303 | 0.350759 | 0.649241 | vote_mean | 0 | true | 0.20339 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | NXNRAECHCJZNRF-JBACZVJFSA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
You are comparing two molecules for blood-brain barrier (BBB) crossing. This property asks whether a systemically administered molecule crosses the intact blood-brain barrier and reaches brain tissue at meaningful exposure; predicted or in-vitro permeability alone does not establish the outcome.
Molecule A
<SMILES>CCC... | (B) | train | ba194aebae662ad206145a13eb221fd52cfb0daefed5cf3889acbea361dfcc38 | null | null | null | null | null | null | null | BBB_Martins | bbb_meaningful_cns_access_context_conditioned_selected_v1 | top_morgan_balanced_no_reverse | BBBCTX_101E811A18EFD5E0C79E | NULL_9BF86964268FF67C7D75 | BBBCTX_101E811A18EFD5E0C79E | NULL_9BF86964268FF67C7D75 | YKQOSKADJPQZHB-RGYSVOEGSA-N | AHSUYWYGPCFOHK-JTQLQIEISA-N | CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C([C@@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCN.O=C(O)C(F)(F)F | disease=meningitis_unspecified | no_reported_external_condition | external | none_reported | [
"disease=meningitis_unspecified"
] | [] | no_reported_reference | 5 | 1 | 0.8 | 1 | 0 | 1 | far | 0.2 | 1 | 0.8 | 0.433303 | {
"nontransfer": 0.9999994765477835,
"transfer": 5.234522164606933e-7
} | blood_brain_barrier_crossing | blood_brain_barrier_crossing | continuous | {
"calibration_sha256": "378e996c04994addfedf2e411b177820af9db1596522f2ec915a88909fd988d7",
"groups": {
"assay_concept": "blood_brain_barrier_crossing",
"measurement_kind": "continuous",
"query_condition_group": "disease=meningitis_unspecified",
"query_condition_scope": "external",
"retrieval_st... | 0.8 | 1.846282 | 0.000001 | 0.433303 | 0.000001 | 0.999999 | vote_mean | 0 | true | 0.2 | null | null | null | direct_context | null | YKQOSKADJPQZHB-RGYSVOEGSA-N | AHSUYWYGPCFOHK-JTQLQIEISA-N | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null | null |
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