{"id":"W4400663626","doi":"10.1080/17460441.2024.2376643","title":"Polypharmacology prediction: the long road toward comprehensively anticipating small-molecule selectivity to de-risk drug discovery","year":2024,"lang":"en","type":"review","venue":"Expert Opinion on Drug Discovery","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Institute of Cancer Research; Instituto de Salud Carlos III; Generalitat de Catalunya","keywords":"Drug discovery; Drug; Pharmacology; Computer science; Medicine; Data science; Bioinformatics; Biology","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001803244,0.001037837,0.00176914,0.002282405,0.0002166698,0.001869356,0.00174514,0.001856979,0.0037406],"category_scores_gemma":[0.003909357,0.0003467522,0.001055981,0.002634202,0.0007267541,0.00221083,0.0008176052,0.003049805,0.002906876],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001025471,"about_ca_system_score_gemma":0.001727283,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001364722,"about_ca_topic_score_gemma":0.001462944,"domain_scores_codex":[0.9992247,0.0001779166,0.00006086946,0.0001460497,0.0003491846,0.00004132972],"domain_scores_gemma":[0.9968977,0.002106995,0.0002302671,0.00008936541,0.0005807799,0.00009489593],"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":[0.00005858818,0.00006366847,0.0003456701,0.01186811,0.000205562,0.00008965491,0.00003317219,0.002569395,0.0009191253,0.01527252,0.02539985,0.9431747],"study_design_scores_gemma":[0.00004831226,0.00023189,0.00118191,0.009945617,0.000358013,0.001002911,0.00008062029,0.005467367,0.00190353,0.03579837,0.9438908,0.00009080233],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.0003513461,0.9887596,0.005347337,0.002647359,0.0004120979,0.00001956211,0.000104802,0.00007545983,0.002282457],"genre_scores_gemma":[0.003714563,0.9900586,0.003900837,0.0009879885,0.0004596388,0.00002223506,0.0001754085,0.00001883202,0.000661871],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.0037406,"threshold_uncertainty_score":0.01251358,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.07171786843399847,"score_gpt":0.3956091167817427,"score_spread":0.3238912483477442,"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."}}