{"id":"W3206137714","doi":"10.1002/cbic.202100414","title":"Defluorination Capability of <scp>l</scp>‐2‐Haloacid Dehalogenases in the HAD‐Like Hydrolase Superfamily Correlates with Active Site Compactness","year":2021,"lang":"en","type":"article","venue":"ChemBioChem","topic":"Per- and polyfluoroalkyl substances research","field":"Environmental Science","cited_by":33,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary; Environment and Climate Change Canada; ProteinQure (Canada); Princess Margaret Cancer Centre; Zymeworks (Canada); Hospital for Sick Children; SickKids Foundation; University of Toronto; University Health Network","funders":"Biological and Environmental Research; Basic Energy Sciences; Natural Sciences and Engineering Research Council of Canada; Office of Science; Ontario Genomics; Canada Research Chairs; National Institutes of Health; Government of Canada; Genome Canada; Ontario Genomics Institute; National Center for Research Resources; National Institute of General Medical Sciences; Brookhaven National Laboratory; Argonne National Laboratory; U.S. Department of Energy","keywords":"Active site; Dehalogenase; Chemistry; Hydrolase; Enzyme; Hydrolysis; Biocatalysis; Stereochemistry; Halogen; Fluoroacetate; Combinatorial chemistry; Active center; Catalysis; Biochemistry; Organic chemistry; Reaction mechanism","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":[0.0003460261,0.000191904,0.0002370252,0.00003278233,0.0001080659,0.0000338514,0.0003428262,0.0001027323,0.0002275961],"category_scores_gemma":[0.0002019783,0.0001393605,0.00007083322,0.0007037586,0.0004970045,0.0002385264,0.0001201641,0.000287004,0.00008010622],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001842231,"about_ca_system_score_gemma":0.00005519014,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005189066,"about_ca_topic_score_gemma":0.001052212,"domain_scores_codex":[0.99823,0.0001621114,0.0002298127,0.0004212369,0.0005597087,0.0003971725],"domain_scores_gemma":[0.9987873,0.0005069307,0.0000772671,0.000477142,0.00004895515,0.0001023592],"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":[0.0000648735,0.0006422312,0.4277037,0.0000551408,0.00002687743,0.00007082179,0.008606809,0.000387538,0.5564172,0.00003201764,0.0006543882,0.005338392],"study_design_scores_gemma":[0.0004373227,0.00006306802,0.2255045,0.00002037336,0.00001202393,0.00002407548,0.002464209,0.0003598754,0.7701596,0.00009361783,0.0007898253,0.00007152757],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9875019,0.001406767,0.00002748086,0.00007050672,0.00003930031,0.0002317607,0.00004815303,0.00001684116,0.01065731],"genre_scores_gemma":[0.9992535,0.00008464705,0.0001093145,0.00009739643,0.00001673605,0.0000373245,0.00008598097,0.00001337579,0.0003017515],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2137424,"threshold_uncertainty_score":0.5682958,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01407474336730631,"score_gpt":0.2402508809158328,"score_spread":0.2261761375485265,"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."}}