{"id":"W4293005297","doi":"10.1016/j.bmcl.2022.128950","title":"Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of ‘first-in-kind’ inhibitors of serine/threonine kinase25","year":2022,"lang":"en","type":"article","venue":"Bioorganic & Medicinal Chemistry Letters","topic":"Biochemical and Molecular Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":5,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Montréal","funders":"Natural Sciences and Engineering Research Council of Canada; Servier","keywords":"Chemistry; Serine; Threonine; Stereochemistry; Active site; Docking (animal); Enzyme; IC50; Crystal structure; Structure–activity relationship; Transferase; Biochemistry; Pharmacology; In vitro; Medicine; Organic chemistry","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":[0.0003754007,0.0005017768,0.0004988599,0.000203637,0.0002928374,0.0007371342,0.0008986369,0.0004106385,0.00176765],"category_scores_gemma":[0.0002215182,0.0003850053,0.0003453439,0.0002694103,0.0002153123,0.0003784859,0.0002530722,0.001043056,0.0009619417],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009195629,"about_ca_system_score_gemma":0.0006592752,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002093608,"about_ca_topic_score_gemma":0.003248558,"domain_scores_codex":[0.9998636,0.00001582174,0.00001262615,0.00002161251,0.00004095424,0.00004524286],"domain_scores_gemma":[0.9999318,0.000007947899,0.00001511524,0.000007179438,0.00001255032,0.00002539716],"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":[0.001096851,0.0006995283,0.0008730559,0.0007308283,0.0001496316,0.0009505399,0.0002406172,0.01764309,0.916996,0.006314218,0.007355067,0.04695059],"study_design_scores_gemma":[0.0005032115,0.001374683,0.001050345,0.00004534416,0.00009915671,0.000871505,0.00006530686,0.01072538,0.9244451,0.0003516564,0.06040159,0.00006674382],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.903473,0.03498419,0.03700971,0.001418096,0.0005060514,0.0007404814,0.002215016,0.0006514614,0.01900185],"genre_scores_gemma":[0.9294044,0.02114792,0.02724924,0.0003821503,0.00004279564,0.000248446,0.003841641,0.0001035049,0.0175799],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002093608,"threshold_uncertainty_score":0.006671965,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007118769418076476,"score_gpt":0.2232656581928085,"score_spread":0.216146888774732,"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."}}