{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005216924,0.001064779,0.001366702,0.0009038407,0.001163875,0.001075525,0.001406403,0.001519963,0.006891616],"category_scores_gemma":[0.001053197,0.0004644821,0.001234512,0.000692548,0.000516074,0.000845778,0.0007214985,0.0007915767,0.0004939234],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001018556,"about_ca_system_score_gemma":0.001889309,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01288504,"about_ca_topic_score_gemma":0.01648833,"domain_scores_codex":[0.9998513,0.00004340197,0.000005123469,0.00002088435,0.00003136327,0.00004792098],"domain_scores_gemma":[0.999588,0.0002882141,0.00002343721,0.00002036643,0.00004743975,0.00003260256],"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":[0.0002545402,0.0002261653,0.003063853,0.0006641746,0.0001785184,0.000482285,0.00008333352,0.9443071,0.002467829,0.03646972,0.003980482,0.00782189],"study_design_scores_gemma":[0.00008480755,0.00009770696,0.0005740921,0.00003587322,0.00004789274,0.00003217651,0.00007758132,0.9888681,0.0003428413,0.008156504,0.001669313,0.00001300127],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8947128,0.005116393,0.04279914,0.002667609,0.0002974533,0.0001720272,0.004099818,0.0006376274,0.04949714],"genre_scores_gemma":[0.96184,0.002169515,0.02630682,0.0005737421,0.0001001606,0.0004516028,0.004114788,0.0001687893,0.004274477],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01288504,"threshold_uncertainty_score":0.02562004,"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."}}