{"id":"W2774623109","doi":"10.3390/molecules22122098","title":"Comparison of the Binding of Reversible Inhibitors to Human Butyrylcholinesterase and Acetylcholinesterase: A Crystallographic, Kinetic and Calorimetric Study","year":2017,"lang":"en","type":"article","venue":"Molecules","topic":"Cholinesterase and Neurodegenerative Diseases","field":"Medicine","cited_by":293,"is_retracted":false,"has_abstract":true,"ca_institutions":"Mount Saint Vincent University; Dalhousie University","funders":"Canadian Institutes of Health Research; Dalhousie University; Ministère des Armées; European Synchrotron Radiation Facility; Dalhousie Medical Research Foundation","keywords":"Butyrylcholinesterase; Acetylcholinesterase; Chemistry; Decamethonium; Isothermal titration calorimetry; Ligand (biochemistry); Torpedo; Cholinergic; Stereochemistry; Rational design; Radioligand; Binding site; Hydrolase; Biophysics; Biochemistry; Enzyme; Acetylcholine receptor; Aché; Receptor; Biology; Neuroscience","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0002634731,0.0004167795,0.000523885,0.0002274429,0.000209066,0.0003281789,0.0006674003,0.0004309876,0.001041502],"category_scores_gemma":[0.0005404872,0.0002145354,0.0002808896,0.0003422476,0.0002493968,0.0002585716,0.000120421,0.0005557318,0.0001785849],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008388179,"about_ca_system_score_gemma":0.0003655189,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008989795,"about_ca_topic_score_gemma":0.006771855,"domain_scores_codex":[0.9997049,0.00004589438,0.00002105583,0.00004462313,0.0001385917,0.00004490994],"domain_scores_gemma":[0.9998066,0.00007924922,0.0000327336,0.00001233096,0.00004784915,0.00002131734],"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":[0.0006570308,0.0003224812,0.003345276,0.0003017312,0.0001853011,0.0002399637,0.0001753986,0.006862902,0.9779567,0.0007030564,0.000623899,0.00862635],"study_design_scores_gemma":[0.00005317913,0.0003027149,0.007011371,0.00001125074,0.00007049069,0.0003289284,0.00006336366,0.01674289,0.9717805,0.00009340432,0.003515542,0.00002643948],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9884448,0.004992751,0.003307649,0.0002053603,0.00001993713,0.0000299432,0.0003212637,0.00005364198,0.002624697],"genre_scores_gemma":[0.9920071,0.002244309,0.002652405,0.00008127175,0.000009204444,0.00002420522,0.001227188,0.00001865711,0.001735512],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008989795,"threshold_uncertainty_score":0.0178749,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05080775021622023,"score_gpt":0.3736349437069566,"score_spread":0.3228271934907364,"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."}}