{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000121361,0.0001912517,0.0004731411,0.0003211904,0.0002739161,0.00005374348,0.0001713248,0.00004640206,0.00000366553],"category_scores_gemma":[0.0002704295,0.0001367813,0.00008735361,0.0002908908,0.0002132458,0.00007900937,0.0002750014,0.0001237646,3.81152e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000008474322,"about_ca_system_score_gemma":0.00002522602,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001498887,"about_ca_topic_score_gemma":0.00008150934,"domain_scores_codex":[0.9987684,0.00007594427,0.000405545,0.0003230114,0.0002699902,0.0001570977],"domain_scores_gemma":[0.9987324,0.00005757187,0.0002640952,0.000630347,0.0001557252,0.0001598426],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"observational","study_design_gemma":"observational","study_design_scores_codex":[0.00007671025,0.000408779,0.61657,0.0001085746,0.00003436426,0.00001162016,0.0004604225,0.000003439913,0.3820655,0.00001182135,0.00007606771,0.0001727215],"study_design_scores_gemma":[0.002055486,0.00047341,0.8168194,0.0002679753,0.0002714829,0.00001319003,0.0005292163,0.00001977846,0.1793288,0.000005835889,0.00007967785,0.0001357645],"study_design_candidate":"observational","study_design_consensus":"observational","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9983988,0.0004347056,0.000009413888,0.0002471006,0.00007930049,0.0007272542,0.00003119989,0.00001078939,0.0000614479],"genre_scores_gemma":[0.9995887,0.00001999646,0.0001020628,0.0001007693,0.00006189612,0.00001558534,0.000005472486,0.00001977572,0.00008577146],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2027367,"threshold_uncertainty_score":0.557778,"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."}}