{"id":"W4402773209","doi":"10.1021/acs.jnatprod.4c00759","title":"Computationally-Assisted Discovery and Assignment of a New Class of 6/6/5/5 Fused-Ring Diterpene Acting as Pregnane X Receptor Ligands from <i>Isodon serra</i>","year":2024,"lang":"en","type":"article","venue":"Journal of Natural Products","topic":"Bioactive Natural Diterpenoids Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"National Institute of General Medical Sciences; Universidade de Macau; National Natural Science Foundation of China; National Center for Complementary and Integrative Health; Lanzhou University","keywords":"Diterpene; Pregnane; Stereochemistry; Ring (chemistry); Chemistry; Pregnane X receptor; Combinatorial chemistry; Organic chemistry; Biochemistry; Nuclear receptor","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":[0.0003248068,0.0001745303,0.000311515,0.0001349835,0.00003513408,0.0000801502,0.0002260256,0.0001440101,0.000008590018],"category_scores_gemma":[0.0004404961,0.0001310015,0.0001069641,0.0002388238,0.0001094127,0.00007790295,0.0001696324,0.0004735582,0.000001135666],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005466846,"about_ca_system_score_gemma":0.0003256661,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003522594,"about_ca_topic_score_gemma":0.000005109735,"domain_scores_codex":[0.9984039,0.00007674939,0.0005036528,0.0003180911,0.0005127928,0.0001847855],"domain_scores_gemma":[0.99885,0.00010323,0.0003887293,0.0001669644,0.0003999906,0.00009110188],"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":[0.0007337691,0.0000651412,0.000245482,0.0001849391,0.000340891,0.00001297607,0.0001872978,0.00002782232,0.9645312,0.00001700062,0.002342232,0.03131127],"study_design_scores_gemma":[0.0006702969,0.0007103598,0.01127146,0.0007129608,0.00005524535,0.00006728066,0.000108065,0.0001019689,0.983184,0.0001178968,0.002855133,0.0001453335],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9785312,0.01873288,0.0001442153,0.0017075,0.0006090477,0.0001699101,0.0000377533,0.000004790125,0.00006269134],"genre_scores_gemma":[0.9957159,0.000582882,0.001923072,0.00004933324,0.0007843822,9.11871e-7,0.00005647351,0.00002266595,0.0008644516],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03116594,"threshold_uncertainty_score":0.5342086,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01639610669160432,"score_gpt":0.2917276756697604,"score_spread":0.2753315689781561,"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."}}