{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000395307,0.0001363034,0.0001341938,0.00006792693,0.00009373303,0.00005500498,0.0001658934,0.00005378147,0.0000010753],"category_scores_gemma":[0.00007534449,0.0001364881,0.00005059418,0.0001969875,0.00001423463,0.000007742384,0.000113222,0.0004318578,0.000003420575],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005724997,"about_ca_system_score_gemma":0.0002360077,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002225739,"about_ca_topic_score_gemma":0.0001816946,"domain_scores_codex":[0.998589,0.00005305394,0.0002651163,0.0003016407,0.0001237711,0.000667427],"domain_scores_gemma":[0.9995952,0.000005095854,0.0000843684,0.0001369601,0.00005735299,0.0001210343],"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":[0.00004666206,0.000149249,0.001763205,0.000002933831,0.00004738003,0.000002516109,0.0002882062,0.03281102,0.9591845,0.0002882145,0.00001823453,0.005397871],"study_design_scores_gemma":[0.031047,0.01003412,0.1421955,0.0002353534,0.000695858,0.0001812971,0.04360234,0.01717682,0.6872919,0.01114845,0.05078065,0.005610745],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9787576,0.001198965,0.0190044,0.0005754598,0.0000443658,0.0003844553,0.000005048557,0.000006556256,0.0000231751],"genre_scores_gemma":[0.9988346,0.0002739184,0.00007636409,0.0005012957,0.0002684936,0.000009325273,0.00000769426,0.0000203131,0.000008074997],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2718926,"threshold_uncertainty_score":0.5565825,"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."}}