{"id":"W4407756673","doi":"10.1007/s10593-025-03380-0","title":"Quantum evaluation of novel epoxides: molecular docking, dynamics simulation, pharmacokinetics, stereoselectivity, and mechanistic insights into cis-himachalone and cis-himachalol epoxidation","year":2024,"lang":"en","type":"article","venue":"Chemistry of Heterocyclic Compounds","topic":"Organic Chemistry Cycloaddition Reactions","field":"Chemistry","cited_by":6,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Chemistry; Stereoselectivity; Molecular dynamics; Computational chemistry; Docking (animal); Combinatorial chemistry; Stereochemistry; Organic chemistry; Catalysis","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":[0.0002194243,0.0001917181,0.0003427027,0.00008989682,0.00012026,0.0002885635,0.0002558412,0.0001915314,0.000919442],"category_scores_gemma":[0.0004609933,0.0001129471,0.000148916,0.00009156287,0.0001594699,0.0002587807,0.0001286115,0.000328599,0.00007984003],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004250274,"about_ca_system_score_gemma":0.0003907215,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002752897,"about_ca_topic_score_gemma":0.002988129,"domain_scores_codex":[0.999958,0.00001312102,0.000001909293,0.000006597324,0.00001355705,0.000006782265],"domain_scores_gemma":[0.9999056,0.00004476645,0.00001811879,0.000007431116,0.00001492804,0.000009165401],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001545373,0.0005653907,0.003389917,0.0001200629,0.0001095626,0.0001930382,0.00006655209,0.8225442,0.124141,0.006185971,0.0007800218,0.04035873],"study_design_scores_gemma":[0.00007098821,0.000421337,0.000967566,0.000003174497,0.0000254561,0.00002971879,0.00001328649,0.9518936,0.04559361,0.0005031997,0.0004666396,0.00001143885],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9740748,0.0004108821,0.02306761,0.0001696779,0.00001259928,0.00002185318,0.0001305979,0.0001600846,0.001951746],"genre_scores_gemma":[0.9967481,0.0001658169,0.002444605,0.00001392247,0.000001658175,0.00001063719,0.00005437695,0.00001309315,0.0005479346],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002752897,"threshold_uncertainty_score":0.005473733,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01998028369665297,"score_gpt":0.2998272777414667,"score_spread":0.2798469940448137,"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."}}