{"id":"W2004173589","doi":"10.1039/c3cp52656a","title":"Exploring the limits of nucleobase expansion: computational design of naphthohomologated (xx-) purines and comparison to the natural and xDNA purines","year":2013,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Lethbridge","funders":"","keywords":"Nucleobase; Chemistry; Purine; Stacking; Stereochemistry; Pyrimidine; Hydrogen bond; Purine metabolism; Glycosidic bond; Crystallography; Base pair; Molecule; DNA; Enzyme; Biochemistry; Organic chemistry","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":[0.0006039364,0.0007264256,0.001150861,0.000626576,0.0003225352,0.0007818558,0.001035798,0.001174305,0.002392038],"category_scores_gemma":[0.001249402,0.000465853,0.0006208381,0.000657123,0.0005109397,0.0004330689,0.0005428567,0.0007099234,0.0001920326],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005501704,"about_ca_system_score_gemma":0.001307169,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007023502,"about_ca_topic_score_gemma":0.007359717,"domain_scores_codex":[0.9999111,0.00003800551,0.000003440357,0.00001110352,0.00001501836,0.00002131233],"domain_scores_gemma":[0.9992969,0.0005586953,0.00003320302,0.0000186088,0.00005569365,0.00003675397],"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":[0.0001144145,0.00006754933,0.0009020661,0.000131433,0.0000472613,0.0001392149,0.0000202647,0.9934442,0.0007154284,0.001202629,0.0002299382,0.002985596],"study_design_scores_gemma":[0.00005350393,0.00008421364,0.000327132,0.0000155475,0.0000290847,0.00001332308,0.00004911037,0.9980154,0.0003672037,0.0006403884,0.0003999341,0.000005122809],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9584646,0.00154147,0.02209279,0.0005259396,0.00006186884,0.0001687907,0.000844417,0.0002152629,0.01608493],"genre_scores_gemma":[0.970048,0.0007585968,0.02567679,0.000195436,0.00001759503,0.0003922148,0.0007825941,0.00006899173,0.002059924],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007023502,"threshold_uncertainty_score":0.01396525,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03351628829066972,"score_gpt":0.2573283517441429,"score_spread":0.2238120634534732,"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."}}