{"id":"W1978454394","doi":"10.1021/jp810472q","title":"Designing an Appropriate Computational Model for DNA Nucleoside Hydrolysis: A Case Study of 2′-Deoxyuridine","year":2009,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":35,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Lethbridge","funders":"","keywords":"Nucleophile; Chemistry; SN2 reaction; Computational chemistry; Potential energy surface; Bond cleavage; Reaction mechanism; Leaving group; Dissociation (chemistry); SN1 reaction; Kinetic isotope effect; Combinatorial chemistry; Molecule; Stereochemistry; Organic chemistry; Deuterium; Catalysis","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002425456,0.000159527,0.0002619094,0.000010864,0.00008813513,0.00001624635,0.0003143584,0.00006760166,0.000001565684],"category_scores_gemma":[0.00005113402,0.0001154465,0.0001666317,0.00005886957,0.00006027252,0.00001179709,0.00003783768,0.0001492806,1.257071e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001185258,"about_ca_system_score_gemma":0.00006573122,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000001992267,"about_ca_topic_score_gemma":4.381137e-7,"domain_scores_codex":[0.9990824,0.00003176981,0.0003550471,0.0001526205,0.0002191493,0.0001589829],"domain_scores_gemma":[0.9990005,0.00003652483,0.0003778099,0.0002571498,0.0002235938,0.0001044601],"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":[0.0003605878,0.0009763199,0.000008396302,0.00002374034,0.000109794,0.00002341251,0.0006640255,0.0667523,0.9305344,0.000002040512,0.00006124265,0.0004837178],"study_design_scores_gemma":[0.001355836,0.0009572672,0.00001112677,0.00001530437,0.0002152519,0.000530467,0.001562914,0.113967,0.8802107,0.00102684,0.000009101731,0.0001381619],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9897915,0.00004845861,0.009908897,0.0000610558,0.000008186607,0.0001078903,0.000008868742,0.000004614439,0.00006050868],"genre_scores_gemma":[0.9978964,0.000002729715,0.001571481,0.00004607116,0.0003959973,0.000002640222,0.00001032492,0.00001621589,0.00005813729],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05032374,"threshold_uncertainty_score":0.470777,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01503472013982549,"score_gpt":0.2730126579204497,"score_spread":0.2579779377806242,"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."}}