{"id":"W2788459635","doi":"10.1039/c7ra11872d","title":"2-Aryl-3-(arylideneamino)-1,2-dihydroquinazoline-4(3<i>H</i>)-ones as inhibitors of cholinesterases and self-induced β-amyloid (Aβ) aggregation: biological evaluations and mechanistic insights from molecular dynamics simulations","year":2018,"lang":"en","type":"article","venue":"RSC Advances","topic":"Cholinesterase and Neurodegenerative Diseases","field":"Medicine","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Centre for Drug Research and Development","funders":"Universiti Malaya","keywords":"Butyrylcholinesterase; Acetylcholinesterase; Chemistry; Aché; Amyloid (mycology); Aryl; Cholinesterase; Amyloid fibril; Molecular dynamics; Amyloid β; Computational chemistry; Biochemistry; Organic chemistry; Enzyme; Pharmacology; Medicine; Internal medicine; Disease","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":[0.0001547083,0.0003091664,0.0003253757,0.0001694247,0.0001155286,0.0001264174,0.0003829034,0.0002374462,0.001909216],"category_scores_gemma":[0.0001108412,0.00008083811,0.0001563749,0.0001401721,0.0001475709,0.0001721799,0.0001841587,0.0002935987,0.0004795319],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001679207,"about_ca_system_score_gemma":0.0001574975,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008779566,"about_ca_topic_score_gemma":0.001840389,"domain_scores_codex":[0.9999425,0.00001342682,0.000003501794,0.00001220564,0.0000106439,0.00001780503],"domain_scores_gemma":[0.9999655,0.000008627111,0.00001107794,0.000002335681,0.000005721041,0.000006643673],"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":[0.001131819,0.0002029102,0.0004331337,0.0008601455,0.00005556417,0.0003696139,0.0001074308,0.003403642,0.9665323,0.002135383,0.001716893,0.02305116],"study_design_scores_gemma":[0.001495891,0.005761662,0.006640638,0.000125348,0.0001947716,0.001053879,0.0001483853,0.01698901,0.9158333,0.0009276363,0.05071843,0.0001110037],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9290879,0.041016,0.01234729,0.0003992728,0.0003478423,0.0001785381,0.0007275693,0.0007168818,0.01517874],"genre_scores_gemma":[0.9861696,0.006679693,0.00336695,0.0001499955,0.00002499238,0.00007388336,0.0002170967,0.00002410948,0.003293524],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001909216,"threshold_uncertainty_score":0.006386995,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02244142444299329,"score_gpt":0.3232095711559911,"score_spread":0.3007681467129978,"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."}}