{"id":"W3152757310","doi":"10.1021/acs.chemrestox.1c00063","title":"Structural Rationalization for the Nonmutagenic and Mutagenic Bypass of the Tobacco-Derived O4-4-(3-Pyridyl)-4-oxobut-1-yl-thymine Lesion by Human Polymerase η: A Multiscale Computational Study","year":2021,"lang":"en","type":"article","venue":"Chemical Research in Toxicology","topic":"DNA Repair Mechanisms","field":"Biochemistry, Genetics and Molecular Biology","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Lethbridge","funders":"Natural Sciences and Engineering Research Council of Canada; Alberta Innovates - Technology Futures; University of Lethbridge","keywords":"Chemistry; DNA damage; Stereochemistry; DNA replication; Polymerase; DNA; Processivity; DNA polymerase; Biophysics; Biochemistry; Biology","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":[0.0003637792,0.000845938,0.001161297,0.0007606956,0.0009222012,0.0009272662,0.001290354,0.001737866,0.002827336],"category_scores_gemma":[0.0009984443,0.0005176293,0.001202254,0.0004630452,0.000666871,0.0006410797,0.0007164222,0.0007820145,0.0003075196],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008502959,"about_ca_system_score_gemma":0.001675813,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01231162,"about_ca_topic_score_gemma":0.009108484,"domain_scores_codex":[0.9998952,0.00002723849,0.000004824681,0.00001551132,0.00002200126,0.00003515791],"domain_scores_gemma":[0.9997101,0.0001434875,0.00002714896,0.00002526727,0.00004794031,0.00004604746],"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":[0.0001231841,0.0001874502,0.003430656,0.0001380878,0.000113957,0.0003732263,0.00006036484,0.9834833,0.003540572,0.004653898,0.0009262467,0.002969025],"study_design_scores_gemma":[0.00003069262,0.00004005964,0.0004689173,0.00000831307,0.0000180796,0.00001412943,0.0000340545,0.9978755,0.0002474768,0.001056321,0.000200348,0.000006150073],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9640681,0.001009649,0.02197224,0.0009628059,0.00009521367,0.00009896963,0.001127398,0.0003265899,0.01033906],"genre_scores_gemma":[0.9868819,0.0005848277,0.009758624,0.000219028,0.0000407876,0.0002208998,0.001217074,0.0001009323,0.0009758466],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01231162,"threshold_uncertainty_score":0.02447987,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05904666470483447,"score_gpt":0.3843159962660687,"score_spread":0.3252693315612342,"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."}}