{"id":"W1979521433","doi":"10.1021/jo020604g","title":"Ab Initio Study of the (5<i>R</i>)- and (5<i>S</i>)-TT Pyrimidine h<sup>5</sup>(6−4) Pyrimidone Photoproducts. Implications on the Design of New Biologically Relevant Analogues","year":2002,"lang":"en","type":"article","venue":"The Journal of Organic Chemistry","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Chemistry; Substituent; Thymine; Pyrimidine; Stereochemistry; Diastereomer; Ab initio; Alkyl; Computational chemistry; Crystallography","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002675218,0.0005622759,0.0008519049,0.0004281442,0.0008423389,0.0005978987,0.0008865961,0.001173452,0.007519615],"category_scores_gemma":[0.0005951753,0.0003354609,0.000712737,0.000681485,0.0004553105,0.0005157834,0.0003510856,0.0008012147,0.0006453152],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001147711,"about_ca_system_score_gemma":0.001296043,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009165806,"about_ca_topic_score_gemma":0.01352008,"domain_scores_codex":[0.9998971,0.00002293193,0.00000238133,0.000009889854,0.00003924453,0.00002839446],"domain_scores_gemma":[0.999665,0.0001856776,0.00002882936,0.00002474934,0.00006513087,0.00003049934],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002144255,0.0001412105,0.001504088,0.0003790117,0.00007230986,0.0003695964,0.00009420169,0.9627594,0.007019988,0.01779874,0.001815619,0.007831418],"study_design_scores_gemma":[0.0001008313,0.0001189595,0.000877631,0.00002643546,0.00003134418,0.00004304756,0.00009695599,0.9923046,0.002097019,0.003207992,0.001082361,0.00001270079],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8976958,0.001651671,0.0359765,0.0007657881,0.0001267767,0.0001377807,0.002096818,0.0003753602,0.06117346],"genre_scores_gemma":[0.9808576,0.0005091789,0.01328573,0.0001897529,0.00002275347,0.0001970406,0.0008615167,0.0001141856,0.003962182],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009165806,"threshold_uncertainty_score":0.0251556,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0320477956575617,"score_gpt":0.2253942814204854,"score_spread":0.1933464857629237,"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."}}