{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001488755,0.000146788,0.0001741747,0.00005481355,0.00003197997,0.00003516326,0.00009516197,0.00009715187,0.00008368501],"category_scores_gemma":[0.00002426391,0.0001506101,0.00003301823,0.00007850592,0.00008602121,0.00001952197,0.0003249524,0.00006079947,0.000007778314],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002311367,"about_ca_system_score_gemma":0.00003904572,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002724478,"about_ca_topic_score_gemma":0.00001239298,"domain_scores_codex":[0.9990379,0.00004827714,0.0002748131,0.0003892182,0.0001152055,0.0001345948],"domain_scores_gemma":[0.9995307,0.00001283325,0.0001193288,0.0002403028,0.00005053945,0.00004633201],"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":[0.0001689186,0.00008241116,0.04664832,0.00007224311,0.00001973462,0.000002164118,0.0002595678,0.00001401544,0.9510892,0.00005952679,0.0000177306,0.001566145],"study_design_scores_gemma":[0.0008855899,0.000252752,0.02828986,0.00001244555,0.00001248502,0.00002293416,0.0002997138,0.0001657918,0.9695098,0.0001380402,0.0002501515,0.0001604159],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9971452,0.0002543439,0.00001803537,0.00007390064,0.00007104813,0.0002883771,0.000006888816,0.000005170246,0.002137065],"genre_scores_gemma":[0.9972298,0.0001263959,0.0001635789,0.00007983489,0.00004163029,0.0000259157,0.000320143,0.00001579224,0.001996974],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0184206,"threshold_uncertainty_score":0.61417,"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."}}