{"id":"W2471533249","doi":"10.1021/acschembio.5b00370","title":"Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial Agents","year":2015,"lang":"en","type":"article","venue":"ACS Chemical Biology","topic":"Carbohydrate Chemistry and Synthesis","field":"Chemistry","cited_by":43,"is_retracted":false,"has_abstract":true,"ca_institutions":"Institute of Cancer Research; University of Toronto; Ontario Institute for Cancer Research","funders":"Basic Energy Sciences; Division of Graduate Education; Biological and Environmental Research; National Institute of Allergy and Infectious Diseases; National Center for Research Resources; National Institute of General Medical Sciences; European Molecular Biology Organization; U.S. Department of Energy; National Institutes of Health; National Science Foundation","keywords":"Antimycobacterial; Mutase; Virtual screening; Glycan; Biology; High-throughput screening; Glycoconjugate; Mycobacterium tuberculosis; Small molecule; Computational biology; Biochemistry; Ertapenem; Drug discovery; Combinatorial chemistry; Chemistry; Tuberculosis; Enzyme; Escherichia coli; Gene","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":[0.0003266375,0.0007954873,0.0009404226,0.0006289455,0.0002404477,0.00086805,0.0006012061,0.000359244,0.001584403],"category_scores_gemma":[0.0004507373,0.0002243344,0.0004396976,0.0005498546,0.0002788172,0.0002981847,0.0005201535,0.000503261,0.0003993309],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005418794,"about_ca_system_score_gemma":0.0005166937,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008864787,"about_ca_topic_score_gemma":0.001868836,"domain_scores_codex":[0.9997684,0.00005243116,0.00001057017,0.00004664703,0.00008282293,0.0000390783],"domain_scores_gemma":[0.9998884,0.00003602888,0.00002035259,0.00000881972,0.00001691794,0.00002936911],"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":[0.00240924,0.001119236,0.008177673,0.0006213258,0.0002701157,0.0008220933,0.0000753596,0.07874463,0.7681869,0.002320938,0.002756503,0.1344961],"study_design_scores_gemma":[0.0009766496,0.01188202,0.01329682,0.00009457621,0.000708641,0.001957407,0.0001595157,0.2138537,0.7270176,0.001629776,0.02831415,0.0001091067],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9703115,0.005914745,0.01207759,0.0004277362,0.00005751065,0.0002562127,0.001456927,0.001178834,0.00831884],"genre_scores_gemma":[0.9802859,0.003898952,0.01033257,0.0002364599,0.00001722423,0.0001237395,0.001952472,0.00004253424,0.003110059],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001584403,"threshold_uncertainty_score":0.005300403,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0477202436210417,"score_gpt":0.288252905274592,"score_spread":0.2405326616535503,"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."}}