{"id":"W2029230152","doi":"10.1021/bi501140k","title":"Covalent Docking Predicts Substrates for Haloalkanoate Dehalogenase Superfamily Phosphatases","year":2014,"lang":"en","type":"article","venue":"Biochemistry","topic":"Enzyme Structure and Function","field":"Materials Science","cited_by":28,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; Ontario Institute for Cancer Research","funders":"National Institute of General Medical Sciences; European Molecular Biology Organization","keywords":"Dehalogenase; Docking (animal); Covalent bond; Chemistry; Biochemistry; Enzyme; SUPERFAMILY; Stereochemistry; Active site; Organic chemistry","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":[],"consensus_categories":[],"category_scores_codex":[0.0002267017,0.0001654034,0.0001508484,0.00001644244,0.0001557488,0.00007502239,0.0001846094,0.0001150145,0.0001731441],"category_scores_gemma":[0.0001655726,0.0001453214,0.00006823454,0.00005676815,0.00006416674,0.00008494776,0.00003325337,0.00005616468,0.00003968981],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003383982,"about_ca_system_score_gemma":0.00004735413,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002003379,"about_ca_topic_score_gemma":0.000004368871,"domain_scores_codex":[0.9989554,0.00001597741,0.0002080229,0.0003594872,0.0001597953,0.000301352],"domain_scores_gemma":[0.9993474,0.00009264021,0.00007912862,0.0002952643,0.0000816094,0.000103911],"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":[0.00005213843,0.00002038984,0.0006713126,0.0001260615,0.000006017241,0.000001623492,0.00002197162,0.00003059505,0.9937615,0.0001800846,0.004616273,0.0005120417],"study_design_scores_gemma":[0.0004456709,0.00006215253,0.000522221,0.00003774749,0.00002845057,0.00001315708,0.00003776022,0.0002268561,0.9943831,0.0003693823,0.00369919,0.0001743265],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9959965,0.0007809261,0.001218757,0.0000442614,0.0005974137,0.0001349223,0.0002117728,0.0001215117,0.0008939469],"genre_scores_gemma":[0.9977422,0.00001632465,0.001062592,0.0001597866,0.0005577148,0.00004154529,0.0002070182,0.0000175428,0.0001952325],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001745755,"threshold_uncertainty_score":0.5926034,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01079535613200063,"score_gpt":0.2231968151477977,"score_spread":0.212401459015797,"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."}}