{"id":"W2086787941","doi":"10.1002/prot.21479","title":"Evaluation of docking programs for predicting binding of Golgi α‐mannosidase II inhibitors: A comparison with crystallography","year":2007,"lang":"en","type":"article","venue":"Proteins Structure Function and Bioinformatics","topic":"Carbohydrate Chemistry and Synthesis","field":"Chemistry","cited_by":56,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto; Ontario Institute for Cancer Research; McGill University","funders":"Canadian Institutes of Health Research","keywords":"Docking (animal); AutoDock; Chemistry; Active site; Hydrolase; DOCK; Golgi apparatus; Stereochemistry; Binding site; Computational biology; Crystallography; Enzyme; Biology; Biochemistry","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":[0.001187329,0.00134733,0.001433956,0.0006925308,0.0003024905,0.0005060869,0.0009550815,0.0006138892,0.0009456353],"category_scores_gemma":[0.001982807,0.0003586344,0.0004685574,0.0007760673,0.000232632,0.0004047837,0.0004918437,0.0005024056,0.0002783243],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006203153,"about_ca_system_score_gemma":0.001012359,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007933899,"about_ca_topic_score_gemma":0.00573964,"domain_scores_codex":[0.9996655,0.0001541393,0.0000269314,0.00004904229,0.00006869046,0.00003579272],"domain_scores_gemma":[0.9993681,0.0004101979,0.00003823156,0.00003724833,0.0001038273,0.00004234937],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001611518,0.0003348465,0.008948271,0.0002298701,0.0002676626,0.0001817455,0.0000756788,0.9087271,0.02028965,0.000969251,0.001709373,0.05665508],"study_design_scores_gemma":[0.0002200359,0.000318405,0.001376104,0.000009617182,0.00005004661,0.00006717035,0.00003871199,0.9841574,0.01300838,0.0002207242,0.0005157719,0.00001754437],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9463475,0.0008678116,0.0440221,0.0002507904,0.0000215683,0.0001185675,0.0009217706,0.005260861,0.00218905],"genre_scores_gemma":[0.9049649,0.0008488884,0.08994019,0.0001207307,0.000006751386,0.0002080787,0.002584657,0.0003416376,0.0009840655],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007933899,"threshold_uncertainty_score":0.01577538,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02079717916158218,"score_gpt":0.2479449972092208,"score_spread":0.2271478180476386,"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."}}