{"id":"W4405859874","doi":"10.5376/cmb.2024.14.0014","title":"Exploration of the Role of Computational Chemistry in Modern Drug Discovery","year":2024,"lang":"en","type":"article","venue":"Computational Molecular Biology","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Drug discovery; Chemistry; Drug; Computational biology; Pharmacology; Biochemistry; Medicine; Biology","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003460982,0.0001480473,0.0002145446,0.0001560778,0.00003341796,0.00005185706,0.0006674642,0.00006648171,0.000004353069],"category_scores_gemma":[0.0000855689,0.000126432,0.0001532094,0.0007315379,0.0001712756,0.0005012073,0.0003553775,0.0001593018,0.000002758171],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000619514,"about_ca_system_score_gemma":0.0004380269,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000203534,"about_ca_topic_score_gemma":0.000002064177,"domain_scores_codex":[0.9983267,0.0002849212,0.0004972407,0.0004078604,0.000325771,0.0001575563],"domain_scores_gemma":[0.998775,0.0006360047,0.0001469819,0.0002529068,0.0001598153,0.00002926052],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.000004857581,0.00004357411,0.0002271389,0.00003331618,0.00002164964,0.000002312018,0.0002992605,0.6314923,0.009006121,0.3499786,0.000006970963,0.008883866],"study_design_scores_gemma":[0.00009134303,0.000008064208,0.001088833,0.00003725615,0.000003074504,0.000006550582,0.00001702943,0.4652089,0.005310005,0.5281398,0.00002501319,0.00006413312],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.210449,0.0009485294,0.7872198,0.0006060653,0.0001830542,0.0001354222,0.00002641363,0.00002945902,0.0004022296],"genre_scores_gemma":[0.9498432,0.000002081267,0.04994588,0.00007228309,0.00002274568,0.00001771183,0.00006594226,0.00001075437,0.00001935714],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.7393942,"threshold_uncertainty_score":0.5155749,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01244006676505606,"score_gpt":0.294870183796754,"score_spread":0.282430117031698,"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."}}