{"id":"W2955505738","doi":"10.1208/s12249-019-1461-5","title":"In silico Tools at Early Stage of Pharmaceutical Development: Data Needs and Software Capabilities","year":2019,"lang":"en","type":"article","venue":"AAPS PharmSciTech","topic":"Drug Solubulity and Delivery Systems","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":12,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"University of Alberta","keywords":"Solubility; Pulmonary surfactant; Dissolution; Computer science; In silico; Software; Active ingredient; Dissolution testing; Chemistry; Process engineering; Biological system; Biochemical engineering; Biopharmaceutics Classification System; Engineering; Bioinformatics; Organic chemistry","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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.001703014,0.0003270517,0.0005602284,0.0003088504,0.0001426961,0.00004283499,0.0007948616,0.0003781988,0.003265055],"category_scores_gemma":[0.0001605715,0.0003292554,0.00005702016,0.0004715312,0.0003639736,0.0008641948,0.0009463818,0.0007443497,0.0004516134],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001309713,"about_ca_system_score_gemma":0.0001607804,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001540963,"about_ca_topic_score_gemma":0.00008237543,"domain_scores_codex":[0.9972168,0.0004067651,0.0007730918,0.0006214484,0.0003373373,0.0006446257],"domain_scores_gemma":[0.9977947,0.0009971056,0.0001807917,0.0006664635,0.0000901457,0.0002707224],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"not_applicable","study_design_scores_codex":[0.001387027,0.0007876567,0.8851212,0.001816591,0.0004088304,0.00008911995,0.0123523,0.0001815778,0.06743062,0.001334288,0.005814374,0.02327637],"study_design_scores_gemma":[0.004425354,0.0001261093,0.01588395,0.00007467033,0.000077672,0.00004484984,0.0009638314,0.001816517,0.1006054,0.0001131138,0.8752335,0.0006350148],"study_design_candidate":"observational","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9934723,0.001355978,0.00003276321,0.0002579112,0.00104354,0.0008713134,0.0006163518,0.0000962772,0.002253596],"genre_scores_gemma":[0.9860827,0.0002332045,0.0003214405,0.001087833,0.00008412445,0.00004058812,0.0001270552,0.00003420214,0.01198882],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.8694191,"threshold_uncertainty_score":0.999916,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1733574881816287,"score_gpt":0.4169528948035915,"score_spread":0.2435954066219629,"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."}}