{"id":"W2970250436","doi":"10.1002/cctc.201901200","title":"Customizing the Enantioselectivity of a Cyclohexanone Monooxygenase by a Strategy Combining “Size‐Probes” with <i>in silico</i> Study","year":2019,"lang":"en","type":"article","venue":"ChemCatChem","topic":"Enzyme Catalysis and Immobilization","field":"Biochemistry, Genetics and Molecular Biology","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Fundamental Research Funds for the Central Universities; Natural Science Foundation of Zhejiang Province; Queen's University; National Natural Science Foundation of China; Queen's University Belfast","keywords":"In silico; Cyclohexanone; Rational design; Combinatorial chemistry; Chemistry; Monooxygenase; Directed evolution; Mutant; Small molecule; Protein engineering; Stereochemistry; Enzyme; Catalysis; Nanotechnology; Biochemistry; Materials science; Cytochrome P450; Gene","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003319204,0.0001695548,0.0002484,0.00002266034,0.00004650019,0.00001960636,0.0002068219,0.00008590351,0.00001187577],"category_scores_gemma":[0.00005369306,0.0001176224,0.00005742179,0.0002984217,0.00005362213,0.000009308917,0.000073298,0.0001190333,0.000003762079],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000181572,"about_ca_system_score_gemma":0.00008070427,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00007924001,"about_ca_topic_score_gemma":0.0001095683,"domain_scores_codex":[0.9989478,0.0000646217,0.0002452793,0.0003845297,0.0001433142,0.0002144753],"domain_scores_gemma":[0.9991944,0.0000420997,0.0001529834,0.0004893653,0.00008440994,0.0000367198],"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":[0.0001156947,0.0005250333,0.02821911,0.00002581048,0.00005929689,7.129005e-7,0.0003744088,0.00008448195,0.9698801,0.000006819128,0.0003517086,0.0003568307],"study_design_scores_gemma":[0.001572818,0.0004336254,0.004045909,0.00002044865,0.0000265306,0.000003431123,0.002342908,0.00008177562,0.9909416,0.000005274109,0.0003582418,0.0001674591],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9981778,0.0004996202,0.00006805037,0.00003613396,0.00001923604,0.0005666563,0.00000578024,0.00000851802,0.0006182497],"genre_scores_gemma":[0.9991667,0.00003065732,0.00003655519,0.00005112646,0.00002094205,0.00006053408,0.00005871956,0.00002491542,0.0005499113],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0241732,"threshold_uncertainty_score":0.4796501,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004651876746718807,"score_gpt":0.2165440756708122,"score_spread":0.2118921989240934,"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."}}