{"id":"W2022558488","doi":"10.1016/j.bmcl.2006.11.044","title":"A generally applicable method for assessing the electrophilicity and reactivity of diverse nitrile-containing compounds","year":2006,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry Letters","topic":"Computational Drug Discovery Methods","field":"Computer Science","cited_by":147,"is_retracted":false,"has_abstract":false,"ca_institutions":"Merck Canada Inc. (Canada); TransCanada (Canada)","funders":"","keywords":"Nitrile; Chemistry; Reactivity (psychology); Electrophile; Cysteine; Cathepsin; Proteases; Nitrile hydratase; Combinatorial chemistry; Covalent bond; Stereochemistry; Organic chemistry; Enzyme","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":[0.001362284,0.0008534709,0.0008700275,0.00140288,0.0005579702,0.0006423879,0.0008306887,0.0009831983,0.001943496],"category_scores_gemma":[0.002717071,0.0003987143,0.0006350109,0.0008754689,0.0003583278,0.0006350321,0.0006680816,0.001172226,0.0009444044],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003207353,"about_ca_system_score_gemma":0.000688842,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007102577,"about_ca_topic_score_gemma":0.00188916,"domain_scores_codex":[0.9990118,0.0001809808,0.00004509739,0.0002758896,0.0004377145,0.00004850788],"domain_scores_gemma":[0.9988161,0.0004487254,0.0001768524,0.0001989126,0.0002989647,0.00006051554],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0003411169,0.0001505132,0.005843117,0.0004636354,0.0002106625,0.0001522984,0.00008806669,0.004621813,0.8554453,0.001986089,0.001351509,0.1293458],"study_design_scores_gemma":[0.00006068679,0.0007586228,0.01151937,0.00003619194,0.0001861929,0.00101676,0.00007198931,0.06964236,0.9065239,0.002955312,0.007122669,0.0001059112],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.09821165,0.001152373,0.8915837,0.0001060704,0.0001021907,0.0005620909,0.002195687,0.001838419,0.004247844],"genre_scores_gemma":[0.3883826,0.001404493,0.5999205,0.0001496154,0.00004649072,0.00145255,0.001939319,0.0001796867,0.006524768],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.001943496,"threshold_uncertainty_score":0.007204533,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0153607908292463,"score_gpt":0.291482591644595,"score_spread":0.2761218008153487,"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."}}