{"id":"W4220908009","doi":"10.3390/molecules27061996","title":"Discovery of a New Drug-like Series of OGT Inhibitors by Virtual Screening","year":2022,"lang":"en","type":"article","venue":"Molecules","topic":"Glycosylation and Glycoproteins Research","field":"Biochemistry, Genetics and Molecular Biology","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University","funders":"Javna Agencija za Raziskovalno Dejavnost RS; Canadian Institutes of Health Research; European Cooperation in Science and Technology","keywords":"Virtual screening; Drug discovery; Enzyme; Computational biology; Transferase; Chemistry; Drug; Biochemistry; Pharmacology; Combinatorial chemistry; Biology","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":[0.0001278803,0.00009499878,0.000126278,0.00005965704,0.00007443334,0.00001225251,0.0001894812,0.00003714055,0.00005944676],"category_scores_gemma":[0.00004679291,0.00009774926,0.00008936368,0.000146482,0.00008682226,0.000007260601,0.0003280334,0.00008936135,9.818779e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000007511528,"about_ca_system_score_gemma":0.0001056586,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002118095,"about_ca_topic_score_gemma":0.000026978,"domain_scores_codex":[0.9990553,0.00007984514,0.0002065391,0.0002023682,0.0003014122,0.0001545301],"domain_scores_gemma":[0.9995832,0.000007101729,0.00009326738,0.0002242843,0.00004519294,0.00004694108],"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":[0.000229188,0.00005797361,0.0006791908,0.00001398513,0.00003479933,0.000002355955,0.0001208409,0.0003539541,0.9706658,0.0001770985,0.0241355,0.003529382],"study_design_scores_gemma":[0.0004348277,0.0004224628,0.0002694828,0.00000911031,0.000005339294,0.000005212858,0.0005396329,0.00003657913,0.9365276,0.00003544334,0.06160825,0.0001060927],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9941637,0.001046064,0.003814011,0.0002368439,0.00006258666,0.0001482202,0.0001266805,0.000006033944,0.0003958877],"genre_scores_gemma":[0.9895009,0.00004377302,0.0004822306,0.00007452496,0.00003741527,0.00001815517,0.0002057695,0.00001694036,0.009620321],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03747275,"threshold_uncertainty_score":0.3986099,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008886845235006137,"score_gpt":0.2401692272816821,"score_spread":0.231282382046676,"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."}}