{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007207023,0.0001246199,0.0003107063,0.00003685111,0.00004835283,0.00001261601,0.00004324568,0.0000638199,0.0004112849],"category_scores_gemma":[0.0003381325,0.00009120198,0.0001651788,0.00013098,0.00006513891,0.0000892672,0.00002375648,0.0003442176,0.000003277318],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007975785,"about_ca_system_score_gemma":0.0004155796,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001252826,"about_ca_topic_score_gemma":7.619568e-7,"domain_scores_codex":[0.9987971,0.0000264423,0.000418912,0.0001332542,0.0005122156,0.0001120919],"domain_scores_gemma":[0.9987107,0.00004474206,0.0002086839,0.0001383324,0.0006126575,0.0002848823],"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":[0.0003239397,0.0001120948,0.002529224,0.0003167959,0.00006449841,0.005165575,0.0003206923,0.000006816801,0.9876612,0.000005156065,0.002600546,0.0008934842],"study_design_scores_gemma":[0.002379835,0.0001500111,0.007965807,0.0006088979,0.0002280277,0.005797887,0.0004476154,0.0000445321,0.9796661,0.000134994,0.002486131,0.00009019532],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9925343,0.004615397,0.00003967161,0.001958277,0.0002454167,0.00003113015,0.000001854311,0.000007109673,0.0005668281],"genre_scores_gemma":[0.9959303,0.0002990983,0.0001586077,0.001344873,0.001896566,8.139721e-7,0.00003160864,0.00001103742,0.0003270744],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007995109,"threshold_uncertainty_score":0.4503281,"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."}}