{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0169779,0.00120941,0.002822692,0.005103124,0.001989321,0.009475195,0.00211746,0.002569456,0.003262803],"category_scores_gemma":[0.0157658,0.0006625509,0.001470887,0.006512779,0.01200159,0.01332911,0.003524698,0.006670236,0.00163088],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.003983456,"about_ca_system_score_gemma":0.007912774,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00294033,"about_ca_topic_score_gemma":0.002173171,"domain_scores_codex":[0.9908565,0.005069226,0.0004351892,0.0008562069,0.002593739,0.0001891408],"domain_scores_gemma":[0.9676245,0.02680787,0.001161529,0.002155174,0.001606359,0.0006445341],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0001238339,0.0001825663,0.001572782,0.002459929,0.0001933073,0.0001632501,0.000595542,0.007965816,0.003185886,0.5948941,0.01682175,0.3718413],"study_design_scores_gemma":[0.00005833422,0.0001710442,0.0006919117,0.001238796,0.00007088859,0.0003739432,0.0004100231,0.01431447,0.002974008,0.7291424,0.250453,0.0001011234],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.006539752,0.296823,0.5324441,0.1328401,0.001775498,0.000178246,0.0004212563,0.001348587,0.02762954],"genre_scores_gemma":[0.1026618,0.3003121,0.5695013,0.01689512,0.005538525,0.0002870592,0.000491214,0.0004055997,0.003907367],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.0169779,"threshold_uncertainty_score":0.08978873,"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."}}