{"id":"W4407614533","doi":"10.52783/rlq.16","title":"The Role of Chemoinformatics in Drug Discovery: A New Frontier","year":2025,"lang":"en","type":"article","venue":"Revista latinoamericana de química","topic":"Genetics, Bioinformatics, and Biomedical Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Cheminformatics; Frontier; Drug discovery; Drug; Data science; Computer science; Pharmacology; Medicine; Geography; Biology; Bioinformatics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003973352,0.0001375713,0.0002326623,0.00007141407,0.0000659521,0.00007842007,0.0004758482,0.00008220942,0.000007417263],"category_scores_gemma":[0.0005057489,0.00009994965,0.0001059815,0.000313394,0.0002928492,0.000007456818,0.0002200029,0.0001488525,0.000005347357],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004784458,"about_ca_system_score_gemma":0.0006502473,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005854073,"about_ca_topic_score_gemma":0.000153295,"domain_scores_codex":[0.9986693,0.00005772773,0.0005136793,0.0001510572,0.0002267523,0.0003815287],"domain_scores_gemma":[0.999132,0.00006566451,0.0001577861,0.0004672147,0.00006382442,0.0001134677],"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":[0.0004833784,0.0002232495,0.0747291,0.000521425,0.0003235582,0.000002726676,0.001274652,0.00006669419,0.1079682,0.009244658,0.08354812,0.7216142],"study_design_scores_gemma":[0.0007570728,0.0001512487,0.008427555,0.0001422568,0.00003037589,0.000003012057,0.002503219,0.00331016,0.05049735,0.00136393,0.9325405,0.0002733458],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9070528,0.01095448,0.01460612,0.002598371,0.0001793048,0.001043758,0.00006557058,0.00002384372,0.0634758],"genre_scores_gemma":[0.9887019,0.002276588,0.003779961,0.0003408507,0.00006714857,0.0000121756,0.00004155999,0.00001115956,0.004768653],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.8489923,"threshold_uncertainty_score":0.4075828,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004376249275934544,"score_gpt":0.2531011713008622,"score_spread":0.2487249220249277,"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."}}