{"id":"W4281670905","doi":"10.1002/cpz1.419","title":"A Comprehensive Guide for Assessing Covalent Inhibition in Enzymatic Assays Illustrated with Kinetic Simulations","year":2022,"lang":"en","type":"article","venue":"Current Protocols","topic":"Click Chemistry and Applications","field":"Chemistry","cited_by":111,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"European Federation of Pharmaceutical Industries and Associations; McGill University","keywords":"Covalent bond; Chemistry; Potency; Combinatorial chemistry; Biochemistry; Stereochemistry; In vitro; Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.003662363,0.003134561,0.002078682,0.002051364,0.001098896,0.002128117,0.004074119,0.0021143,0.06711421],"category_scores_gemma":[0.007733215,0.002377824,0.001867604,0.001802736,0.0006059192,0.001911712,0.001949379,0.005065554,0.03790686],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001112179,"about_ca_system_score_gemma":0.002705815,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002859924,"about_ca_topic_score_gemma":0.004233798,"domain_scores_codex":[0.9981782,0.0004184003,0.0002360362,0.0001990395,0.0008491762,0.0001191352],"domain_scores_gemma":[0.9963784,0.001751339,0.0001947758,0.0006030498,0.0009580536,0.0001144083],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006067891,0.0008419034,0.002753152,0.00563639,0.0003980463,0.001120537,0.000818183,0.08959278,0.09810431,0.09436899,0.4625399,0.2432191],"study_design_scores_gemma":[0.000209923,0.0002249691,0.001164592,0.0007775029,0.00009066295,0.0004752329,0.0001324986,0.1925438,0.07401198,0.04750349,0.6825838,0.0002816487],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.005841816,0.002644176,0.8425259,0.0009001128,0.0007025519,0.001541737,0.05446862,0.06483561,0.02653945],"genre_scores_gemma":[0.02042221,0.005913564,0.8903461,0.0008209125,0.0001903439,0.009508727,0.03330583,0.01706054,0.02243186],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.06711421,"threshold_uncertainty_score":0.2245194,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.09278013291664453,"score_gpt":0.392909636079831,"score_spread":0.3001295031631865,"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."}}