{"id":"W2769749548","doi":"10.1021/acschembio.7b00996","title":"Determinants and Prediction of Esterase Substrate Promiscuity Patterns","year":2017,"lang":"en","type":"article","venue":"ACS Chemical Biology","topic":"Enzyme Catalysis and Immobilization","field":"Biochemistry, Genetics and Molecular Biology","cited_by":147,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"H2020 Societal Challenges; Biotechnology and Biological Sciences Research Council; Natural Sciences and Engineering Research Council of Canada; Ministerio de Economía y Competitividad; Genome Canada; European Regional Development Fund; Deutsche Forschungsgemeinschaft; FP7 Food, Agriculture and Fisheries, Biotechnology; Departamento Administrativo de Ciencia, Tecnología e Innovación (COLCIENCIAS)","keywords":"Substrate (aquarium); Active site; Sasa; Catalytic triad; Dehalogenase; Computational biology; Biology; Chemistry; Biological system; Enzyme; Biochemistry; Ecology","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001114833,0.0004960929,0.0004738823,0.001859914,0.0002154519,0.0006978588,0.0003107678,0.0004427723,0.0006512788],"category_scores_gemma":[0.003466275,0.0002672004,0.0005558189,0.0008090725,0.0003017523,0.000614599,0.0004277778,0.0003916635,0.0003112069],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002031579,"about_ca_system_score_gemma":0.000177383,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006352576,"about_ca_topic_score_gemma":0.0006536819,"domain_scores_codex":[0.9995715,0.00013243,0.00004547301,0.00009908273,0.0001011255,0.00005030131],"domain_scores_gemma":[0.9978458,0.00139643,0.0003160881,0.0001452849,0.0001822475,0.0001141712],"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":[0.00111789,0.0001824611,0.3874446,0.000309769,0.000252111,0.0005726629,0.0002460569,0.1333269,0.4160128,0.001036914,0.0002252673,0.05927264],"study_design_scores_gemma":[0.00003261299,0.0004991149,0.1968445,0.00002923493,0.0001199044,0.0009726523,0.0003325726,0.6612259,0.1365978,0.002328488,0.0009527314,0.00006451592],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9916772,0.0002735362,0.007317741,0.00001749921,0.000001065656,0.000007695305,0.0002367521,0.00009299556,0.0003755142],"genre_scores_gemma":[0.9960982,0.00007428828,0.003362539,0.000003713571,0.000001191447,0.000005558114,0.0003995468,0.00001051076,0.00004453224],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001859914,"threshold_uncertainty_score":0.005895853,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01538168366789507,"score_gpt":0.2714896223396223,"score_spread":0.2561079386717272,"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."}}