{"id":"W4387822067","doi":"10.26434/chemrxiv-2023-nzcw8","title":"Computationally-Assisted Discovery and computationalNMR Assignment of a Highly-binding PXR NaturalDiterpenoids","year":2023,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Plant biochemistry and biosynthesis","field":"Biochemistry, Genetics and Molecular Biology","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"National Natural Science Foundation of China","keywords":"Pregnane X receptor; Computational biology; Chemistry; Docking (animal); Stereochemistry; Virtual screening; Drug discovery; Abietane; Diterpene; Biology; Biochemistry; Nuclear receptor; Transcription factor","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":[0.0001806291,0.0006209323,0.0006631138,0.0003247589,0.0004128513,0.0006471938,0.0006152467,0.0004757167,0.002219062],"category_scores_gemma":[0.0003957909,0.0002463787,0.0004650876,0.0002924956,0.000240846,0.000404837,0.0003828609,0.000542323,0.0003342518],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000461128,"about_ca_system_score_gemma":0.0009350138,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00234414,"about_ca_topic_score_gemma":0.004666531,"domain_scores_codex":[0.999925,0.00001278996,0.000002741468,0.00002284566,0.00002181109,0.00001476201],"domain_scores_gemma":[0.9999218,0.00002913887,0.00001198324,0.00001210369,0.00001221845,0.00001259407],"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":[0.001290453,0.0006140491,0.008670145,0.0008959036,0.000266408,0.001266389,0.0001709451,0.7624542,0.1628364,0.01096852,0.003373507,0.0471931],"study_design_scores_gemma":[0.0001296096,0.000225504,0.001049938,0.00000820923,0.00005242223,0.0001065646,0.00008049563,0.9744154,0.019618,0.002204499,0.002092592,0.00001677819],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9493049,0.0005887932,0.04058463,0.0003535774,0.0000404192,0.00008070563,0.001480099,0.001446776,0.006120087],"genre_scores_gemma":[0.9440664,0.0003332653,0.05195976,0.00007960365,0.000008984598,0.00008112215,0.002352151,0.0001122155,0.001006401],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00234414,"threshold_uncertainty_score":0.00742346,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02153791675422747,"score_gpt":0.255043593665192,"score_spread":0.2335056769109645,"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."}}