{"id":"W3161113048","doi":"","title":"Molecular Docking and Simulation Study to Identify Novel Potent Inhibitors Against FmtA in Staphylococcus Aureus","year":2020,"lang":"en","type":"article","venue":"SSRN Electronic Journal","topic":"Microbial Metabolism and Applications","field":"Biochemistry, Genetics and Molecular Biology","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"York University","funders":"","keywords":"Staphylococcus aureus; Docking (animal); Chemistry; Teichoic acid; Ligand (biochemistry); Biochemistry; Binding site; Microbiology; Stereochemistry; Bacteria; Enzyme; Biology; Receptor; Medicine; Peptidoglycan","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":[0.0003863299,0.001382837,0.001852598,0.0007507607,0.000998041,0.0008088694,0.001175763,0.0009746719,0.004309214],"category_scores_gemma":[0.0006195646,0.0004112602,0.001282953,0.0008947648,0.0003197893,0.0006156472,0.0005969549,0.0008371131,0.0004684899],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008627327,"about_ca_system_score_gemma":0.001305091,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01133411,"about_ca_topic_score_gemma":0.009378873,"domain_scores_codex":[0.9997993,0.00005397721,0.000009332221,0.00002624675,0.00005028591,0.00006086824],"domain_scores_gemma":[0.9997928,0.00009137467,0.00002238874,0.000009904953,0.00004303139,0.00004053612],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0005008992,0.0006124168,0.003613332,0.0003950881,0.0002925025,0.000527998,0.00007730496,0.9705191,0.008541568,0.004191398,0.002175189,0.008553177],"study_design_scores_gemma":[0.0001259238,0.0002708705,0.0004813688,0.00001372249,0.00005615789,0.00004153539,0.00004895124,0.9959985,0.001629648,0.0004465028,0.000868895,0.00001784719],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9474496,0.003547058,0.02637837,0.001119702,0.0001630536,0.000193101,0.001134282,0.0006179849,0.01939679],"genre_scores_gemma":[0.9720437,0.002154954,0.0210535,0.0002154784,0.00002763937,0.0003161289,0.001161763,0.00006988645,0.002956778],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01133411,"threshold_uncertainty_score":0.02253628,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009692546156212688,"score_gpt":0.2813639009322341,"score_spread":0.2716713547760214,"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."}}