{"id":"W2979759717","doi":"10.1021/acs.jmedchem.9b01220","title":"The Blood–Brain Barrier (BBB) Score","year":2019,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":326,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; University Health Network","funders":"Krembil Foundation; Canada Research Chairs","keywords":"Polar surface area; Chemistry; Blood–brain barrier; Drug; Hydrogen bond; Pharmacology; Molecule; Organic chemistry; Internal medicine; Central nervous system; Medicine","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002110659,0.0008365968,0.001277913,0.002103882,0.000215922,0.001092792,0.0005298311,0.0005555038,0.002156119],"category_scores_gemma":[0.01069943,0.0001350206,0.0008418495,0.00106222,0.0002649235,0.0008045147,0.0007384046,0.0006731347,0.0008034241],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004182788,"about_ca_system_score_gemma":0.0007006851,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001412652,"about_ca_topic_score_gemma":0.001256906,"domain_scores_codex":[0.9989453,0.00033522,0.0001062825,0.0001791868,0.0003790149,0.00005488655],"domain_scores_gemma":[0.9973618,0.001196325,0.0005431544,0.0001382818,0.0005711328,0.0001892144],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.006412653,0.000871714,0.2973301,0.0008955991,0.001784372,0.0002832921,0.00009680591,0.0619388,0.01621895,0.002465874,0.0254104,0.5862915],"study_design_scores_gemma":[0.0004958261,0.008745585,0.2420494,0.0002111186,0.0009418004,0.002630745,0.0001528429,0.6858734,0.0362416,0.007239817,0.01520046,0.0002173822],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"methods","genre_scores_codex":[0.8060942,0.005891792,0.1654114,0.0008544028,0.0003730865,0.0009054619,0.009103023,0.00310357,0.008263007],"genre_scores_gemma":[0.9485871,0.00124404,0.04323794,0.0001267819,0.0000597635,0.0002204164,0.004560449,0.00007843599,0.001885101],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.002156119,"threshold_uncertainty_score":0.0111624,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009160928929142153,"score_gpt":0.2670350026285208,"score_spread":0.2578740736993786,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}