{"id":"W2067885350","doi":"10.1039/c4ob01838a","title":"Evaluation of a focused virtual library of heterobifunctional ligands for Clostridium difficile toxins","year":2014,"lang":"en","type":"article","venue":"Organic & Biomolecular Chemistry","topic":"Clostridium difficile and Clostridium perfringens research","field":"Medicine","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Calgary Laboratory Services; University of Calgary; Alberta Hospital Edmonton; University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Alberta Glycomics Centre; Canadian Institutes of Health Research; National Research Council Canada; Compute Canada; Canadian Light Source","keywords":"Clostridium difficile; Virtual screening; Microbial toxins; Clostridium difficile toxin A; Computational biology; Microbiology; Biology; Chemistry; Toxin; Bioinformatics; Antibiotics; Drug discovery","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[{"model":"gemma","categories":[],"domain":null,"study_design":"simulation_or_modeling","genre":"empirical","about_ca_system":false,"about_ca_topic":false,"confidence":"low","status":"direct model label, unvalidated"},{"model":"gpt","categories":[],"domain":null,"study_design":"bench_or_experimental","genre":"empirical","about_ca_system":false,"about_ca_topic":false,"confidence":"low","status":"direct model label, unvalidated"}],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004987365,0.0008158463,0.0009059673,0.0007299804,0.0002918179,0.0007627255,0.0008921951,0.0005127256,0.002192367],"category_scores_gemma":[0.0005240801,0.0002759321,0.0003595789,0.000637163,0.000231785,0.0002606699,0.000584872,0.0003921879,0.0005950346],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005515392,"about_ca_system_score_gemma":0.0004515318,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007038813,"about_ca_topic_score_gemma":0.001012804,"domain_scores_codex":[0.9996715,0.00008077723,0.00001349613,0.00006519119,0.0001168718,0.0000522196],"domain_scores_gemma":[0.9998114,0.00005642488,0.00002204198,0.00001951041,0.00004537544,0.00004524632],"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":[0.002359323,0.001718012,0.003138143,0.000538728,0.0002444053,0.000674512,0.00008570217,0.1228688,0.7584391,0.001172473,0.001558923,0.107202],"study_design_scores_gemma":[0.0007716629,0.01614602,0.00605236,0.00007310415,0.0005634059,0.001493651,0.0002342641,0.1921003,0.7672555,0.0007540176,0.01443664,0.0001190326],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9765242,0.002089663,0.01546366,0.0001218736,0.00003178119,0.0002706422,0.001097141,0.0004944337,0.003906499],"genre_scores_gemma":[0.9645708,0.001818609,0.02526212,0.0001924767,0.00001529961,0.0003168918,0.003922003,0.00007138541,0.003830437],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002192367,"threshold_uncertainty_score":0.007334232,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02058026698322746,"score_gpt":0.2733865116925404,"score_spread":0.252806244709313,"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."}}