{"id":"W2987429045","doi":"10.1002/cctc.201901974","title":"Indigo Formation and Rapid NADPH Consumption Provide Robust Prediction of Raspberry Ketone Synthesis by Engineered Cytochrome P450 BM3","year":2019,"lang":"en","type":"article","venue":"ChemCatChem","topic":"Pharmacogenetics and Drug Metabolism","field":"Pharmacology, Toxicology and Pharmaceutics","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal; PROTEO; Centre in Green Chemistry and Catalysis","funders":"","keywords":"Ketone; Indigo; Chemistry; Total synthesis; Cytochrome P450; Hydroxylation; Stereochemistry; Combinatorial chemistry; Organic chemistry; Enzyme","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":["metaepi_narrow","insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.0006121002,0.0002598065,0.0003976903,0.0001355229,0.00009486238,0.00001824063,0.0001659402,0.0003703307,0.0009404249],"category_scores_gemma":[0.00007923576,0.0002669829,0.00008389216,0.0001672982,0.0001345395,0.0002733158,0.00007603558,0.0004089449,0.00009775558],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006783877,"about_ca_system_score_gemma":0.00005876587,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008831265,"about_ca_topic_score_gemma":7.261192e-7,"domain_scores_codex":[0.9984738,0.0001306166,0.0005096581,0.0003276878,0.0002024646,0.0003557971],"domain_scores_gemma":[0.9989135,0.0002692377,0.000274724,0.0002216713,0.0001127935,0.0002080753],"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":[0.0001803834,0.0001876322,0.003072449,0.0004767553,0.000156087,0.000001363571,0.0007229042,0.0002795276,0.9747849,0.00003620884,0.004283324,0.01581845],"study_design_scores_gemma":[0.001979091,0.00005170628,0.007674508,0.00003965556,0.0002610913,0.00002370982,0.0001007499,0.008742765,0.9539255,0.00006868588,0.02689094,0.0002415356],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9933847,0.003310539,0.0002852441,0.0002060266,0.0003565251,0.0007464834,0.0004248086,0.00009396989,0.001191708],"genre_scores_gemma":[0.9963652,0.002174476,0.0003969765,0.0002375813,0.0001156728,0.0001233536,0.000178534,0.00003381268,0.0003743352],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02260762,"threshold_uncertainty_score":0.9999782,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.07110657581077548,"score_gpt":0.333139336138316,"score_spread":0.2620327603275405,"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."}}