{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001939404,0.0006219922,0.0006256692,0.0004712195,0.0002620114,0.0006191665,0.0004989385,0.0004431999,0.001975084],"category_scores_gemma":[0.0003674955,0.0001976532,0.0006648122,0.0003205393,0.0002022742,0.0004328707,0.0003673562,0.0004354815,0.0003957723],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002797745,"about_ca_system_score_gemma":0.0008262632,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001215877,"about_ca_topic_score_gemma":0.003337803,"domain_scores_codex":[0.9999261,0.00001336713,0.000003521159,0.00002172757,0.00001926142,0.00001594765],"domain_scores_gemma":[0.9999211,0.00002884296,0.00001668429,0.000008155432,0.00001313391,0.00001211164],"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":[0.001822364,0.0007770678,0.01610176,0.001741147,0.0005252844,0.002025786,0.000198954,0.6178163,0.2074168,0.01163174,0.005309168,0.1346336],"study_design_scores_gemma":[0.0002101536,0.0007499426,0.001684544,0.00002257743,0.0001679835,0.0002369166,0.0001382016,0.9592759,0.02726542,0.003006632,0.007216816,0.00002484396],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9164453,0.002365288,0.06799681,0.0004664092,0.00007603599,0.0001676806,0.001826365,0.001568907,0.009087248],"genre_scores_gemma":[0.9124268,0.0008818012,0.08143698,0.0001372766,0.00001473418,0.000114828,0.003185466,0.000100571,0.001701568],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001975084,"threshold_uncertainty_score":0.006607354,"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."}}