{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001541732,0.0002481901,0.0002579622,0.00006935398,0.00007873307,0.0001517014,0.0003075982,0.0001701902,0.0004597763],"category_scores_gemma":[0.0001141582,0.00009448568,0.0001662536,0.00008569939,0.00008784469,0.0001624885,0.00008195831,0.0002936216,0.0001281972],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002979871,"about_ca_system_score_gemma":0.0001273684,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001927768,"about_ca_topic_score_gemma":0.00125286,"domain_scores_codex":[0.9999621,0.000007063507,0.000002115859,0.000009015428,0.00001121739,0.000008435524],"domain_scores_gemma":[0.9999721,0.00000949528,0.000006808549,0.000002134993,0.000004548072,0.000004885039],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003786117,0.0001604212,0.0006266164,0.0001710612,0.00002594727,0.0001473353,0.0000475167,0.04189261,0.9482732,0.0008432841,0.0002232995,0.007210061],"study_design_scores_gemma":[0.00009752129,0.001394515,0.00158634,0.000009554485,0.00003843106,0.000156718,0.0000227017,0.2317476,0.7623988,0.0001733784,0.002349518,0.000024872],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9879199,0.001870062,0.008447527,0.0001081742,0.00001075083,0.00001809386,0.0001501308,0.00009407774,0.001381368],"genre_scores_gemma":[0.9952355,0.0006902744,0.003334279,0.00001222052,0.000001754927,0.00001401354,0.0001379548,0.000007310266,0.0005665966],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001927768,"threshold_uncertainty_score":0.003833115,"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."}}