{"id":"W3184479869","doi":"10.1021/acs.jmedchem.1c00701","title":"Structural Insights into Notum Covalent Inhibition","year":2021,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Cholinesterase and Neurodegenerative Diseases","field":"Medicine","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Engineering and Physical Sciences Research Council; Innovative Medicines Initiative; Canada Foundation for Innovation; Wellcome Trust; Alzheimer's Research Trust; Cancer Research UK; Medical Research Council; Wellcome","keywords":"Chemistry; Covalent bond; Serine hydrolase; Nucleophile; Moiety; Stereochemistry; Biochemistry; Enzyme; Serine; Combinatorial chemistry; Organic chemistry; Catalysis","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":[0.0001840299,0.0006323903,0.0003165784,0.0001108876,0.0002372943,0.0004109322,0.0007287258,0.0004834687,0.002035621],"category_scores_gemma":[0.0001844909,0.0002371984,0.0003034805,0.0001194224,0.0003753069,0.0004571087,0.0004972699,0.0008953537,0.0006066779],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005494684,"about_ca_system_score_gemma":0.000383243,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006308985,"about_ca_topic_score_gemma":0.0007954073,"domain_scores_codex":[0.9998753,0.0000187445,0.000007288317,0.00002396288,0.00003955452,0.00003517693],"domain_scores_gemma":[0.9999416,0.00001103567,0.00001998239,0.000007810708,0.000007876617,0.00001166274],"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":[0.0004420315,0.0001102812,0.000447928,0.0005358448,0.00005690151,0.0008096809,0.0001013224,0.005492831,0.9668915,0.01109659,0.0007432268,0.01327193],"study_design_scores_gemma":[0.0001305788,0.0008553194,0.0009224443,0.00004194136,0.00005876504,0.0008662373,0.00007949818,0.007011001,0.9464785,0.00245764,0.04106308,0.00003496804],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8891172,0.02657116,0.04882107,0.002497096,0.0004693728,0.0002267203,0.0006868942,0.0006541462,0.03095624],"genre_scores_gemma":[0.9744534,0.01039398,0.007090019,0.0004234392,0.00003364327,0.00005918858,0.0005448053,0.00003503428,0.006966306],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002035621,"threshold_uncertainty_score":0.006809831,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01768701027163085,"score_gpt":0.2921080280604931,"score_spread":0.2744210177888623,"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."}}