{"id":"W1982597534","doi":"10.1021/ci300245q","title":"ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions","year":2012,"lang":"en","type":"article","venue":"Journal of Chemical Information and Modeling","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":268,"is_retracted":false,"has_abstract":true,"ca_institutions":"Ontario Institute for Cancer Research","funders":"Bundesministerium für Bildung und Forschung; Government of Ontario","keywords":"Computer science; Quantitative structure–activity relationship; Web server; Chemical database; Variety (cybernetics); Virtual screening; World Wide Web; Database; Data mining; Information retrieval; The Internet; Drug discovery; Machine learning; Bioinformatics; Artificial intelligence","routes":{"ca_aff":true,"ca_fund":true,"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":[0.001740327,0.003459563,0.002147217,0.005423187,0.0004971002,0.002678927,0.002555797,0.002025896,0.07276951],"category_scores_gemma":[0.004074141,0.001098879,0.001623666,0.002832644,0.0004192153,0.002669939,0.002738654,0.001805093,0.05461823],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007963891,"about_ca_system_score_gemma":0.002058395,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001208941,"about_ca_topic_score_gemma":0.001102303,"domain_scores_codex":[0.9990553,0.0001367105,0.0001469086,0.0001791874,0.0003872485,0.00009446766],"domain_scores_gemma":[0.9976235,0.0007562107,0.0004475017,0.0003838034,0.0003710261,0.0004178772],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.003539472,0.0006693982,0.00588909,0.006766923,0.000551018,0.001545153,0.0002457526,0.005884059,0.04401463,0.004011991,0.6864359,0.2404466],"study_design_scores_gemma":[0.001745502,0.0009046832,0.0110722,0.0008956462,0.0005462529,0.002163806,0.0001544728,0.03415345,0.07343171,0.01215185,0.8622104,0.0005699194],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"software","genre_gemma":"software","genre_scores_codex":[0.008669565,0.003335767,0.05634432,0.0008729931,0.0006302515,0.0007515134,0.2005485,0.710666,0.0181811],"genre_scores_gemma":[0.05915252,0.005829895,0.08137406,0.002828716,0.0007170883,0.001481502,0.7739984,0.04509768,0.0295202],"genre_candidate":"software","genre_consensus":"software","teacher_disagreement_score":0.07276951,"threshold_uncertainty_score":0.2434382,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02403548921221037,"score_gpt":0.2892725848236014,"score_spread":0.265237095611391,"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."}}