{"id":"W4390966096","doi":"10.1021/acs.jmedchem.3c02095","title":"Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties","year":2024,"lang":"en","type":"article","venue":"Journal of Medicinal Chemistry","topic":"Retinoids in leukemia and cellular processes","field":"Biochemistry, Genetics and Molecular Biology","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Structural Genomics Consortium; Deutsche Forschungsgemeinschaft","keywords":"Retinoid X receptor; Chemistry; Retinoic acid; Agonist; Partial agonist; Pharmacology; Ligand (biochemistry); Nuclear receptor; Biochemistry; Receptor; Transcription factor; Biology","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001864608,0.0002906925,0.0003664969,0.000155149,0.0001727851,0.000407242,0.0003256937,0.0002331825,0.001574488],"category_scores_gemma":[0.0001666684,0.0001364807,0.0002046717,0.000180312,0.0001645412,0.0001995822,0.0002876653,0.0005310797,0.0006710737],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000362208,"about_ca_system_score_gemma":0.0005973749,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005892754,"about_ca_topic_score_gemma":0.00161049,"domain_scores_codex":[0.9999158,0.00001549839,0.000007791552,0.00001901877,0.00002450857,0.00001727514],"domain_scores_gemma":[0.999954,0.000005572355,0.00001493011,0.00000560755,0.000008251295,0.00001165684],"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":[0.0003184391,0.0001807586,0.0003403968,0.0002115689,0.0000277336,0.0002814812,0.00005985599,0.01125958,0.9688274,0.002265706,0.0006467481,0.01558036],"study_design_scores_gemma":[0.0003502246,0.002555931,0.0007776701,0.00002726643,0.00007153197,0.0006225528,0.00006889542,0.02194596,0.9457209,0.0004784749,0.02733344,0.00004723607],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9661034,0.003326413,0.0215083,0.0004312692,0.00006821958,0.0002463518,0.0008965017,0.0002445047,0.007175096],"genre_scores_gemma":[0.9706236,0.002457936,0.0216093,0.0001399467,0.00001320116,0.00008177039,0.0009041999,0.00004358925,0.004126437],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001574488,"threshold_uncertainty_score":0.005267203,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01382457525529424,"score_gpt":0.239159033717463,"score_spread":0.2253344584621688,"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."}}