{"id":"W2959808479","doi":"10.1039/c9gc01902b","title":"Biocatalytic retrosynthesis approaches to<scp>d</scp>-(2,4,5-trifluorophenyl)alanine, key precursor of the antidiabetic sitagliptin","year":2019,"lang":"en","type":"article","venue":"Green Chemistry","topic":"Enzyme Catalysis and Immobilization","field":"Biochemistry, Genetics and Molecular Biology","cited_by":29,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada; H2020 European Research Council; Biotechnology and Biological Sciences Research Council; Canada Foundation for Innovation; Ontario Ministry of Economic Development and Innovation","keywords":"Retrosynthetic analysis; Key (lock); Chemistry; Sitagliptin; Alanine; Stereochemistry; Computer science; Biochemistry; Amino acid; Biology; Type 2 Diabetes Mellitus; Diabetes mellitus","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0002086956,0.00023987,0.0002777944,0.00002571922,0.00005589951,0.00002182835,0.0005704428,0.0002416312,0.00004257149],"category_scores_gemma":[0.0003917492,0.0001909193,0.0002135981,0.0003195005,0.00009682462,0.00000694663,0.0002732805,0.0001156016,0.00004847162],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002359189,"about_ca_system_score_gemma":0.00008020477,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001560661,"about_ca_topic_score_gemma":0.000003537182,"domain_scores_codex":[0.9985384,0.00003917788,0.0003293455,0.0005389911,0.0002473683,0.0003067043],"domain_scores_gemma":[0.9985023,0.00004125456,0.0002033533,0.001063398,0.00008921312,0.0001005404],"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":[0.00001047049,0.00007041227,0.0199772,0.0002046605,0.00007134425,2.349729e-7,0.00007988641,0.00007175504,0.9775691,0.000007012793,0.00168631,0.0002516042],"study_design_scores_gemma":[0.00025436,0.00005528134,0.005651922,0.00005342922,0.00006140845,0.000005145239,0.0001520688,0.000114684,0.9880375,0.0000110868,0.005483366,0.0001197668],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9940522,0.0005008816,0.00008286363,0.0001070733,0.00008407664,0.0003094433,0.00006716847,0.0000157248,0.004780533],"genre_scores_gemma":[0.9880628,0.00002219812,0.0002271915,0.00006998176,0.0001586008,0.00002558225,0.0002057513,0.00004065545,0.01118724],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01432527,"threshold_uncertainty_score":0.7785463,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01711654232827802,"score_gpt":0.1949614410749446,"score_spread":0.1778448987466665,"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."}}