{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004403568,0.001371658,0.001794288,0.00150568,0.0004230552,0.001071112,0.0008138837,0.0005000658,0.003194364],"category_scores_gemma":[0.00049777,0.0003503305,0.0008075724,0.001098679,0.000315249,0.0004714662,0.0007233804,0.0008804607,0.0007474889],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005134008,"about_ca_system_score_gemma":0.0007400249,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006197078,"about_ca_topic_score_gemma":0.002028918,"domain_scores_codex":[0.9998073,0.00003805713,0.00001434292,0.00004727734,0.00004917468,0.00004388175],"domain_scores_gemma":[0.9998637,0.00003345644,0.0000199306,0.000009890515,0.00002544324,0.00004754575],"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":[0.002669222,0.004141611,0.005677525,0.003409606,0.001160564,0.003943553,0.0003680024,0.07621006,0.644076,0.005877513,0.01199434,0.240472],"study_design_scores_gemma":[0.009073677,0.04909023,0.02038449,0.0009936588,0.004671431,0.009212152,0.0006521211,0.1424752,0.6042555,0.006344507,0.1521703,0.0006767923],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9013118,0.02535279,0.03716842,0.001242618,0.0003761159,0.003240447,0.008354508,0.002107631,0.02084556],"genre_scores_gemma":[0.9335674,0.01772812,0.02996002,0.001002031,0.00007641188,0.001020759,0.008889596,0.0001120141,0.007643644],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003194364,"threshold_uncertainty_score":0.01068622,"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."}}