{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007591355,0.0001822855,0.000266922,0.0001256453,0.00017846,0.00003107239,0.00006700988,0.0001705075,0.00003624151],"category_scores_gemma":[0.0001342004,0.0001417457,0.00008120602,0.0002770217,0.0001074623,0.0001863106,0.00003606201,0.0001387201,3.910265e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004479467,"about_ca_system_score_gemma":0.00005444596,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001038653,"about_ca_topic_score_gemma":0.00002721104,"domain_scores_codex":[0.9984255,0.000009784951,0.0006564418,0.0001409695,0.0005594064,0.0002079348],"domain_scores_gemma":[0.9985404,0.00005726806,0.0006819396,0.0001707235,0.0004833338,0.00006634634],"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":[0.0005396487,0.0001261687,0.02489602,0.003421772,0.0002636825,1.745785e-7,0.002602167,0.0002167142,0.8245268,0.00004393316,0.00001504292,0.1433479],"study_design_scores_gemma":[0.001597556,0.0003284002,0.0003824712,0.0006184908,0.000494862,0.00001116701,0.005086337,0.02927619,0.9615288,0.0002260474,0.0002266434,0.0002230294],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.991491,0.00008519533,0.006481379,0.000008754389,0.00005053763,0.0005723428,0.00006011899,0.00004866373,0.001202018],"genre_scores_gemma":[0.9910151,0.00000175044,0.008701667,0.000003378901,0.0000904874,0.00003571023,0.0001323833,0.00001227451,0.000007248941],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1431249,"threshold_uncertainty_score":0.578022,"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."}}