{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005663065,0.0009000474,0.0004213541,0.0005989975,0.0002766694,0.0009764201,0.0004266479,0.0004922487,0.001295687],"category_scores_gemma":[0.001482636,0.0002584429,0.0005196859,0.000525189,0.0002468421,0.0004631131,0.0005236284,0.0003054974,0.0005680182],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000454591,"about_ca_system_score_gemma":0.0002676438,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009310103,"about_ca_topic_score_gemma":0.001359693,"domain_scores_codex":[0.9997687,0.00006055529,0.00001772194,0.00004664571,0.00007536795,0.00003101045],"domain_scores_gemma":[0.9996517,0.0001091113,0.00009228352,0.0000497113,0.00006608206,0.0000310978],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0009590251,0.0002915729,0.1714534,0.0005148731,0.0002546503,0.002030303,0.0002145408,0.2486392,0.4881516,0.007919967,0.001059154,0.07851175],"study_design_scores_gemma":[0.00006778655,0.0007071366,0.03151191,0.00003882155,0.0001741407,0.0009898396,0.0004688924,0.557454,0.4003889,0.003632807,0.00451496,0.00005068372],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9691628,0.000570819,0.02697261,0.00006198277,0.000009318812,0.00002343603,0.000290673,0.000531955,0.002376426],"genre_scores_gemma":[0.9939568,0.000130925,0.005081146,0.000007745878,0.000001185746,0.000005062861,0.0005716406,0.00002685504,0.0002186528],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001295687,"threshold_uncertainty_score":0.004334509,"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."}}