{"id":"W2504017776","doi":"10.1021/acs.jmedchem.6b00666","title":"Development of Blood–Brain Barrier Permeable Nitrocatechol-Based Catechol<i>O</i>-Methyltransferase Inhibitors with Reduced Potential for Hepatotoxicity","year":2016,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Cholinesterase and Neurodegenerative Diseases","field":"Medicine","cited_by":39,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"European Regional Development Fund; Fundação para a Ciência e a Tecnologia; Ontario Ministry of Research and Innovation; Natural Sciences and Engineering Research Council of Canada; Ontario Ministry of Research, Innovation and Science; Canada Foundation for Innovation; Ontario Mental Health Foundation; European Cooperation in Science and Technology","keywords":"Chemistry; Caffeic acid; Catechol-O-methyl transferase; Entacapone; Caffeic acid phenethyl ester; Pharmacology; Catechol; Blood–brain barrier; Derivatization; Biochemistry; Antioxidant; Parkinson's disease; Central nervous system; Internal medicine; Organic chemistry; High-performance liquid chromatography; Disease; Levodopa; Medicine","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":[0.0001522945,0.000382511,0.0003317366,0.0001933184,0.00008002502,0.000239929,0.0004044834,0.0002802428,0.0006987283],"category_scores_gemma":[0.000134233,0.0001654704,0.0002447004,0.0001414122,0.0001655509,0.0003165078,0.0001800031,0.0004581194,0.0002742611],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002611002,"about_ca_system_score_gemma":0.0002757517,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006007854,"about_ca_topic_score_gemma":0.00176771,"domain_scores_codex":[0.9999443,0.000008579366,0.000005118554,0.00001269726,0.00001550985,0.00001372589],"domain_scores_gemma":[0.9999348,0.000006403497,0.00002141928,0.000005365308,0.00001571321,0.00001624941],"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":[0.0001401724,0.00007054283,0.0000920727,0.0001164431,0.00001616927,0.0000936675,0.00001887697,0.0003356087,0.9926093,0.0002127442,0.00007065791,0.006223644],"study_design_scores_gemma":[0.00007484326,0.001241249,0.0008316832,0.00001265947,0.00004058825,0.0003257642,0.00001254786,0.001062924,0.9911352,0.0000581553,0.005194385,0.000009939022],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9592232,0.01463822,0.01890464,0.0002921017,0.00007626908,0.0002920042,0.0004446676,0.0002269287,0.005901983],"genre_scores_gemma":[0.9809499,0.005999077,0.01005026,0.0001358518,0.00001508873,0.00007133913,0.000470338,0.00002120611,0.002286965],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0006987283,"threshold_uncertainty_score":0.002337456,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01354966568665569,"score_gpt":0.2629907912668045,"score_spread":0.2494411255801488,"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."}}