{"id":"W4414031530","doi":"10.58647/drugrepo.25.1.0005","title":"Role of Chemoinformatics and Machine Learning in Drug Repurposing","year":2025,"lang":"en","type":"article","venue":"Drug repurposing","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"Discovery Centre","funders":"HORIZON EUROPE Framework Programme; European Commission","keywords":"Cheminformatics; Drug repositioning; Repurposing; Computer science; Drug; Machine learning; Artificial intelligence; Pharmacology; Medicine; Bioinformatics; Engineering; 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":[0.005336535,0.001458735,0.001983328,0.003328598,0.0005079533,0.003703882,0.001432517,0.001749365,0.002137007],"category_scores_gemma":[0.009216734,0.0005501953,0.001139327,0.003105735,0.002738086,0.003413874,0.001842686,0.004506133,0.0008459061],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001885378,"about_ca_system_score_gemma":0.00287059,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002372648,"about_ca_topic_score_gemma":0.001903607,"domain_scores_codex":[0.9977096,0.001236504,0.0001267787,0.0002618641,0.0005845015,0.00008078264],"domain_scores_gemma":[0.9915314,0.006817138,0.000465585,0.0003880669,0.0005637392,0.000234113],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0001440672,0.0002839816,0.002949926,0.003349309,0.0005220249,0.000208927,0.0001199696,0.1900234,0.002537489,0.2332468,0.01041374,0.5562003],"study_design_scores_gemma":[0.00009001256,0.0002225966,0.001484084,0.0014658,0.0001423025,0.0002857335,0.00008985226,0.5300254,0.004626742,0.3856666,0.07572778,0.0001730467],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"review","genre_scores_codex":[0.01138305,0.2979726,0.6475641,0.022197,0.00090838,0.0001847065,0.0003912468,0.001151591,0.01824731],"genre_scores_gemma":[0.2171525,0.3590799,0.4127804,0.004057241,0.002382528,0.0003654335,0.0007010206,0.0002560479,0.003224919],"genre_candidate":"review","genre_consensus":null,"teacher_disagreement_score":0.005336535,"threshold_uncertainty_score":0.02822262,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007759317774387298,"score_gpt":0.2587246944450014,"score_spread":0.2509653766706141,"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."}}