{"id":"W2033757486","doi":"10.1021/jm4004285","title":"QSAR Modeling: Where Have You Been? Where Are You Going To?","year":2013,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":2073,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"National Institute of General Medical Sciences","keywords":"Quantitative structure–activity relationship; Management science; Reliability (semiconductor); Computer science; Chemistry; Biochemical engineering; Data science; Machine learning; Engineering","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":[0.0404031,0.001940648,0.00418308,0.002541216,0.00188281,0.01145115,0.003712415,0.005441406,0.008435601],"category_scores_gemma":[0.09727389,0.0009338052,0.001908316,0.005692124,0.005753758,0.01708098,0.003236616,0.01445451,0.006700454],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.003058757,"about_ca_system_score_gemma":0.006527662,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005873404,"about_ca_topic_score_gemma":0.004579275,"domain_scores_codex":[0.9837675,0.01080651,0.000985975,0.00111607,0.002864655,0.0004592969],"domain_scores_gemma":[0.9634216,0.02046141,0.002987089,0.002984973,0.00876217,0.00138278],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003815286,0.000171397,0.006262035,0.006533661,0.0004967337,0.0003418047,0.001790799,0.00718305,0.002056812,0.1166446,0.1982632,0.6598743],"study_design_scores_gemma":[0.0001105998,0.0003388773,0.002875294,0.01143442,0.0003636638,0.0005797523,0.002881111,0.01053939,0.002684812,0.260535,0.7072324,0.0004248184],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"commentary","genre_gemma":"empirical","genre_scores_codex":[0.003449992,0.3540185,0.1814155,0.4305509,0.0168844,0.000324304,0.001220693,0.001426649,0.01070904],"genre_scores_gemma":[0.07293461,0.6379358,0.1701432,0.08628574,0.01611749,0.0008078761,0.001482181,0.001357749,0.01293541],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.0404031,"threshold_uncertainty_score":0.2136745,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02295736012740132,"score_gpt":0.2928844189549778,"score_spread":0.2699270588275765,"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."}}