{"id":"W2318945865","doi":"10.2174/092986711796391714","title":"Managing the Liabilities Arising from Structural Alerts: A Safe Philosophy for Medicinal Chemists","year":2011,"lang":"en","type":"review","venue":"Current Medicinal Chemistry","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"Boehringer Ingelheim (Canada)","funders":"","keywords":"Reactive intermediate; Electrophile; Chemistry; Covalent bond; Drug reaction; Mechanism (biology); Adverse Outcome Pathway; Macromolecule; Covalent binding; Xenobiotic; Drug; Computational biology; Biochemistry; Combinatorial chemistry; Pharmacology; Enzyme; Biology; Organic chemistry","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0009729273,0.0008870102,0.001646303,0.00009024237,0.0003255789,0.0001751191,0.003241231,0.0002652301,0.0001029891],"category_scores_gemma":[0.0006587733,0.0006011236,0.0007682246,0.0004185322,0.0004728277,0.0002727701,0.0007681461,0.001229628,0.0000123878],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003856836,"about_ca_system_score_gemma":0.0008762702,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002308951,"about_ca_topic_score_gemma":4.483798e-7,"domain_scores_codex":[0.9957526,0.0002050455,0.001167577,0.001319435,0.0008933456,0.0006620387],"domain_scores_gemma":[0.9946499,0.002617619,0.0008440653,0.001388656,0.0002052322,0.0002944943],"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":[0.000009425014,0.000026255,0.000001688531,0.0160413,0.000150385,0.000008387158,0.0005010258,0.00000740032,0.000002204752,0.002274364,0.000870704,0.9801068],"study_design_scores_gemma":[0.0004176497,0.00002801472,0.000004197523,0.02170778,0.0007140591,0.0001464615,0.00006401139,0.004438471,0.00007940938,0.07603244,0.8955742,0.0007933523],"study_design_candidate":"design_other","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.0000138252,0.9201671,0.07394959,0.0004212038,0.002307083,0.0006726256,0.0001135391,0.0001253768,0.002229662],"genre_scores_gemma":[0.0002058458,0.9845983,0.008036371,0.0001164618,0.005843255,0.0003630862,0.0006215675,0.00008549654,0.0001295531],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.9793135,"threshold_uncertainty_score":0.999644,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1168571590470423,"score_gpt":0.3889202185356272,"score_spread":0.2720630594885849,"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."}}