{"id":"W3108516116","doi":"10.3390/biom10121608","title":"1-(3-Tert-Butylphenyl)-2,2,2-Trifluoroethanone as a Potent Transition-State Analogue Slow-Binding Inhibitor of Human Acetylcholinesterase: Kinetic, MD and QM/MM Studies","year":2020,"lang":"en","type":"article","venue":"Biomolecules","topic":"Cholinesterase and Neurodegenerative Diseases","field":"Medicine","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University; Saint Mary's University; Mount Saint Vincent University","funders":"Russian Academy of Sciences; Lomonosov Moscow State University","keywords":"Chemistry; Stereochemistry; Acetylcholinesterase; Active site; Docking (animal); Isomerization; Enzyme; Transition state analog; Biochemistry; Catalysis","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":[0.00008226423,0.0003487483,0.000636855,0.0001761004,0.0001255694,0.00003744981,0.00009117148,0.00007225231,0.00002521724],"category_scores_gemma":[0.0001429368,0.0002978771,0.0001894854,0.0003467008,0.0003181222,0.0001200588,0.0000781522,0.0001433244,0.00001559632],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002536288,"about_ca_system_score_gemma":0.00006282418,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003456551,"about_ca_topic_score_gemma":0.00001367032,"domain_scores_codex":[0.9981428,0.0001077889,0.0005711164,0.0005419254,0.0003425009,0.0002938126],"domain_scores_gemma":[0.9989237,0.00006971532,0.0001540371,0.0002333163,0.0002582413,0.0003610172],"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":[0.0004584936,0.0002567541,0.0008996156,0.0005149988,0.000239368,0.0004594405,0.002729018,0.000004852445,0.9921944,0.00005576764,0.001180114,0.001007146],"study_design_scores_gemma":[0.003666262,0.001010624,0.002542531,0.0004968411,0.0004036097,0.0001150598,0.00113793,0.0000572122,0.9897823,0.00003070677,0.0004097105,0.0003471708],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9872493,0.008102672,0.0001658818,0.003591039,0.00007818191,0.000477038,0.0002129261,0.00007418259,0.00004879586],"genre_scores_gemma":[0.9946638,0.001611805,0.0002725521,0.002770603,0.0003271789,0.00003072608,0.000209637,0.00004767242,0.00006601962],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007414524,"threshold_uncertainty_score":0.9999473,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05251294557390931,"score_gpt":0.3327036875919732,"score_spread":0.2801907420180638,"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."}}