{"id":"W4412101900","doi":"10.1038/s41598-025-93121-2","title":"ADME analysis, metabolic prediction, and molecular docking of lipoic acid with SARS-CoV-2 Omicron spike protein","year":2025,"lang":"en","type":"article","venue":"Scientific Reports","topic":"Biochemical Acid Research Studies","field":"Biochemistry, Genetics and Molecular Biology","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"King Saud University","keywords":"ADME; Docking (animal); Lipoic acid; Chemistry; Computational biology; Biochemistry; Biology; Medicine","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":[0.0004175169,0.001412201,0.00139468,0.000688757,0.0003434444,0.0008319205,0.0006098459,0.0007500426,0.002504668],"category_scores_gemma":[0.0005432705,0.0003068738,0.001798924,0.0007017841,0.0001973135,0.00027583,0.0004209414,0.0006443718,0.0004818812],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005556613,"about_ca_system_score_gemma":0.0007722243,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006346001,"about_ca_topic_score_gemma":0.00468535,"domain_scores_codex":[0.999795,0.00005607335,0.00001286784,0.00004215952,0.00005594756,0.00003801465],"domain_scores_gemma":[0.9998987,0.00003239589,0.0000240465,0.00000678933,0.0000231921,0.00001483215],"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":[0.001624914,0.0007778099,0.01614663,0.0006727803,0.0008314596,0.001139,0.00008752632,0.8788307,0.066181,0.001727171,0.003211538,0.0287695],"study_design_scores_gemma":[0.00007397874,0.0004515037,0.002176699,0.00001462942,0.0001515597,0.0001463436,0.00004494407,0.9843248,0.01067874,0.0003205106,0.001588337,0.00002800374],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9507656,0.002540454,0.03817528,0.0004293584,0.00006598842,0.0001511882,0.002688028,0.0009527223,0.004231395],"genre_scores_gemma":[0.9625608,0.001913443,0.0274576,0.0001521917,0.00001623242,0.0001889144,0.004826457,0.0001222873,0.002762011],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006346001,"threshold_uncertainty_score":0.01261812,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006731546371892776,"score_gpt":0.2633680614438542,"score_spread":0.2566365150719614,"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."}}