{"id":"W2913713634","doi":"10.3390/md17020110","title":"In Silico Identification and Experimental Validation of (−)-Muqubilin A, a Marine Norterpene Peroxide, as PPARα/γ-RXRα Agonist and RARα Positive Allosteric Modulator","year":2019,"lang":"en","type":"article","venue":"Marine Drugs","topic":"Retinoids in leukemia and cellular processes","field":"Biochemistry, Genetics and Molecular Biology","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université Laval","funders":"National Institute of General Medical Sciences; National Heart, Lung, and Blood Institute; University of California, Davis; University of Texas Southwestern Medical Center","keywords":"Allosteric regulation; In silico; Allosteric modulator; Agonist; Chemistry; Retinoid X receptor; Identification (biology); Peroxisome proliferator-activated receptor; Computational biology; Pharmacology; Biochemistry; Receptor; Biology; Nuclear receptor; Gene; Transcription factor; Ecology","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":[0.000459503,0.0008925229,0.001330684,0.0004357221,0.000441426,0.000748668,0.001032796,0.0009163998,0.005021822],"category_scores_gemma":[0.0007622198,0.0004674971,0.0009992979,0.0005346645,0.0003164469,0.0005276971,0.0005035038,0.0006061372,0.0008916415],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005124008,"about_ca_system_score_gemma":0.00116116,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003599173,"about_ca_topic_score_gemma":0.004684216,"domain_scores_codex":[0.9998428,0.00002957926,0.000008676313,0.00003595457,0.0000496789,0.0000332882],"domain_scores_gemma":[0.9997076,0.0001492808,0.00003669457,0.00001938476,0.00005553024,0.00003145551],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0007357594,0.0004083767,0.00676256,0.001293122,0.0002789637,0.0007026439,0.00006341112,0.9267298,0.0490537,0.002629553,0.001428007,0.009914157],"study_design_scores_gemma":[0.0002258699,0.0009338658,0.001624564,0.00005756956,0.0001732897,0.0001237154,0.00006262522,0.9751219,0.01729749,0.00104817,0.003296717,0.00003428246],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9513333,0.002848619,0.02875265,0.0003664592,0.00009532039,0.0001557723,0.00457795,0.0007430529,0.01112677],"genre_scores_gemma":[0.9728974,0.001631786,0.01910957,0.0001117223,0.00001652995,0.0002377565,0.004073097,0.0001065395,0.001815481],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005021822,"threshold_uncertainty_score":0.01679963,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.002715174500756838,"score_gpt":0.2261653467773558,"score_spread":0.223450172276599,"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."}}