{"id":"W4296329609","doi":"10.1021/acsomega.2c02506","title":"Computational Insights into the Regeneration of Ovothiol and Ergothioneine and Their Selenium Analogues by Glutathione","year":2022,"lang":"en","type":"article","venue":"ACS Omega","topic":"Organoselenium and organotellurium chemistry","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brandon University","funders":"Natural Sciences and Engineering Research Council of Canada; Brandon University","keywords":"Ergothioneine; Glutathione; Chemistry; Selenium; Antioxidant; Nucleophile; Disulfide bond; Cystine; Biochemistry; Thiol; Combinatorial chemistry; Cysteine; Organic chemistry; Enzyme; Catalysis","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0003266544,0.000158404,0.0001839444,0.00005410329,0.0006355811,0.00001570151,0.0001569437,0.0001258273,0.0000891767],"category_scores_gemma":[0.00003246218,0.0001205045,0.00002826697,0.0002187511,0.0002611747,0.00008119828,0.000193347,0.0004891682,0.000002800204],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003271112,"about_ca_system_score_gemma":0.00005989214,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002073241,"about_ca_topic_score_gemma":0.000009734572,"domain_scores_codex":[0.998926,0.0002684866,0.0002585282,0.0002468391,0.0001425225,0.000157597],"domain_scores_gemma":[0.9992299,0.0003700936,0.0001308514,0.0001219421,0.00006665933,0.00008055266],"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":[0.0001343149,0.0001735766,0.001784596,0.00005255311,0.0001268608,0.000002639149,0.008886226,0.001263089,0.9727465,0.001003636,0.0106316,0.00319443],"study_design_scores_gemma":[0.001217805,0.0001736418,0.0007800088,0.000003763775,0.00007093779,0.00004834603,0.0009848169,0.003739092,0.8736524,0.00308746,0.1160199,0.000221832],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9876258,0.008251869,0.0002372006,0.003271997,0.0001992256,0.0001584024,0.00006507515,0.00003484371,0.0001555685],"genre_scores_gemma":[0.9968041,0.000799439,0.0001141782,0.001603754,0.0001194042,0.00002562962,0.0001856241,0.00001680828,0.000331051],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1053883,"threshold_uncertainty_score":0.491403,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02435270716111519,"score_gpt":0.3090023528562705,"score_spread":0.2846496456951553,"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."}}