{"id":"W2738155633","doi":"10.1021/acs.chemrestox.7b00103","title":"Molecular Modeling of the Major DNA Adduct Formed from Food Mutagen Ochratoxin A in <i>Nar</i>I Two-Base Deletion Duplexes: Impact of Sequence Context and Adduct Ionization on Conformational Preference and Mutagenicity","year":2017,"lang":"en","type":"article","venue":"Chemical Research in Toxicology","topic":"Carcinogens and Genotoxicity Assessment","field":"Biochemistry, Genetics and Molecular Biology","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Lethbridge; University of Guelph","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; University Grants Commission; Department of Science and Technology, Ministry of Science and Technology, India; Canada Foundation for Innovation","keywords":"Adduct; Mutagen; Context (archaeology); Chemistry; Ochratoxin A; DNA; DNA adduct; Sequence (biology); Base pair; Stereochemistry; Genetics; Biochemistry; Biology; Mycotoxin; Organic chemistry; Food science","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":[0.0002422033,0.0006217142,0.0006615713,0.0004378099,0.0006813451,0.0005721257,0.000941315,0.001310401,0.003440055],"category_scores_gemma":[0.0006315028,0.0004011641,0.0006902293,0.0003817255,0.0005084969,0.0005500955,0.0003880493,0.0007822195,0.0002889897],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001019882,"about_ca_system_score_gemma":0.001175537,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01588703,"about_ca_topic_score_gemma":0.01104267,"domain_scores_codex":[0.999916,0.00002041898,0.000004048786,0.00001631575,0.00001717124,0.00002603962],"domain_scores_gemma":[0.9996753,0.0001730809,0.00003938875,0.00001791068,0.00005458832,0.0000397423],"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":[0.00008570476,0.00007222351,0.001776426,0.0000473359,0.00003997167,0.0001300488,0.00005331856,0.9915793,0.003860652,0.001247032,0.000202276,0.0009057394],"study_design_scores_gemma":[0.00001389874,0.00004026182,0.0005013539,0.000004441741,0.000009249362,0.000008029978,0.00003237288,0.9985884,0.0004406845,0.0001958242,0.0001602474,0.000005187289],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9803176,0.0001891248,0.01090715,0.0002792592,0.00003374678,0.00005553789,0.00103888,0.0001567927,0.007021862],"genre_scores_gemma":[0.988941,0.0002339527,0.00775044,0.000084599,0.00001155869,0.0001505017,0.001004351,0.00006771334,0.00175582],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01588703,"threshold_uncertainty_score":0.03158909,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.1004262043685979,"score_gpt":0.3827361021523695,"score_spread":0.2823098977837716,"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."}}