{"id":"W2110092182","doi":"10.1093/bioinformatics/bts349","title":"MolClass: a web portal to interrogate diverse small molecule screen datasets with different computational models","year":2012,"lang":"en","type":"article","venue":"Bioinformatics","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal; Institute for Research in Immunology and Cancer","funders":"Wellcome Trust","keywords":"Computer science; Software; Source code; Fingerprint (computing); Database; Web service; Python (programming language); Data mining; Cheminformatics; Function (biology); Open source; World Wide Web; Information retrieval; Bioinformatics; Programming language; Artificial intelligence; Biology","routes":{"ca_aff":true,"ca_fund":false,"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":[0.005150741,0.003512082,0.003222253,0.004559073,0.001268534,0.00507717,0.007290416,0.002496653,0.1151108],"category_scores_gemma":[0.009332831,0.001944143,0.002622073,0.004204699,0.0006707918,0.004682125,0.004917979,0.003126322,0.04583543],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001752416,"about_ca_system_score_gemma":0.002830945,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003345817,"about_ca_topic_score_gemma":0.006301856,"domain_scores_codex":[0.9984298,0.0002616027,0.0001821249,0.0003269039,0.0006469534,0.0001525243],"domain_scores_gemma":[0.9944402,0.002748552,0.0003975005,0.001366073,0.0005323146,0.0005153926],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.001354405,0.0004327922,0.005758977,0.002490906,0.0005295192,0.000426445,0.0002329452,0.006663589,0.004504692,0.006919085,0.8986067,0.0720798],"study_design_scores_gemma":[0.002481385,0.0003277884,0.007072117,0.0005276543,0.0002192645,0.0007856038,0.0002907436,0.1928177,0.02576705,0.02994086,0.7393433,0.0004265839],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"software","genre_gemma":"methods","genre_scores_codex":[0.00689427,0.0007095495,0.102453,0.0006697467,0.0002240687,0.0004889357,0.2553146,0.6251428,0.008103113],"genre_scores_gemma":[0.04167499,0.0009655404,0.1513359,0.0011968,0.0001264594,0.003106999,0.6974962,0.09547459,0.008622539],"genre_candidate":"methods","genre_consensus":null,"teacher_disagreement_score":0.1151108,"threshold_uncertainty_score":0.385084,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04619267256830262,"score_gpt":0.2841637598046638,"score_spread":0.2379710872363612,"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."}}