{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001911582,0.0001174663,0.0002034151,0.00003174048,0.00008739216,0.00009569061,0.001281822,0.00005430133,0.00008513073],"category_scores_gemma":[0.000730509,0.00007322567,0.000139869,0.0002133044,0.00008016505,0.0002683062,0.0001611398,0.0004682266,0.00001503093],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004880558,"about_ca_system_score_gemma":0.0004318223,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001281357,"about_ca_topic_score_gemma":1.616515e-7,"domain_scores_codex":[0.9982052,0.00009075078,0.0004396684,0.0001554226,0.0008984127,0.0002104727],"domain_scores_gemma":[0.9976071,0.001234024,0.0003824479,0.0003615002,0.0002395572,0.0001754328],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0005319131,0.0005700492,0.01786372,0.0006878139,0.001120923,0.001787281,0.003202024,0.01428258,0.640351,0.02891598,0.08335732,0.2073294],"study_design_scores_gemma":[0.01057812,0.001463991,0.02584973,0.001935374,0.0003007465,0.02006765,0.001537529,0.07913204,0.486392,0.09008477,0.2811023,0.00155577],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9395819,0.001641743,0.03898928,0.01128565,0.001184564,0.00007357798,0.000001231989,0.00001950153,0.007222496],"genre_scores_gemma":[0.9826379,0.0000581038,0.0115307,0.001150006,0.001125842,0.000001631955,7.449046e-7,0.00001404084,0.003481044],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2057736,"threshold_uncertainty_score":0.2986057,"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."}}