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Recently, our group demonstrated that previously unknown staphylococcal CDIs were frequently present in a small pilot screen. Here, we report the outcome of a larger industrial anti-staphylococcal screen consisting of 40\u2009771 compounds assayed in parallel, both in standard and in copper-supplemented media. Ultimately, 483 had confirmed copper-dependent IC50 values under 50 \u03bcM. Sphere-exclusion clustering revealed that these hits were largely dominated by sulfur-containing motifs, including benzimidazole-2-thiones, thiadiazines, thiazoline formamides, triazino-benzimidazoles, and pyridinyl thieno-pyrimidines. Structure\u2013activity relationship analysis of the pyridinyl thieno-pyrimidines generated multiple improved CDIs, with activity likely dependent on ligand\/ion coordination. Molecular fingerprint-based Bayesian classification models were built using Discovery Studio and Assay Central, a new platform for sharing and distributing cheminformatic models in a portable format, based on open-source tools. Finally, we used the latter model to evaluate a library of FDA-approved drugs for copper-dependent activity in silico. Two anti-helminths, albendazole and thiabendazole, scored highly and are known to coordinate copper ions, further validating the model's applicability.<\/jats:p>","DOI":"10.1039\/c8mt00342d","type":"journal-article","created":{"date-parts":[[2019,2,22]],"date-time":"2019-02-22T16:35:37Z","timestamp":1550853337000},"page":"696-706","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":32,"title":["High-throughput screening and Bayesian machine learning for copper-dependent inhibitors of <i>Staphylococcus aureus<\/i>"],"prefix":"10.1093","volume":"11","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2625-9964","authenticated-orcid":false,"given":"Alex G","family":"Dalecki","sequence":"first","affiliation":[{"name":"Department of Medicine, Division of Infectious Diseases, University of Alabama at Birmingham, BBRB 562, 845 19th St S, Birmingham, AL 35294, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kimberley M","family":"Zorn","sequence":"additional","affiliation":[{"name":"Collaborations Pharmaceuticals, Inc., Main Campus Drive, Lab 3510, Raleigh, NC 27606, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alex M","family":"Clark","sequence":"additional","affiliation":[{"name":"Molecular Materials Informatics, Inc., 1900 St. Jacques #302, Montreal H3J 2S1, Quebec, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sean","family":"Ekins","sequence":"additional","affiliation":[{"name":"Collaborations Pharmaceuticals, Inc., Main Campus Drive, Lab 3510, Raleigh, NC 27606, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Whitney T","family":"Narmore","sequence":"additional","affiliation":[{"name":"Department of Medicine, Division of Infectious Diseases, University of Alabama at Birmingham, BBRB 562, 845 19th St S, Birmingham, AL 35294, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nichole","family":"Tower","sequence":"additional","affiliation":[{"name":"Drug Discovery Division, Southern Research, 2000 Ninth Avenue South, Birmingham, AL 35205, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lynn","family":"Rasmussen","sequence":"additional","affiliation":[{"name":"Drug Discovery Division, Southern Research, 2000 Ninth Avenue South, Birmingham, AL 35205, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Robert","family":"Bostwick","sequence":"additional","affiliation":[{"name":"Drug Discovery Division, Southern Research, 2000 Ninth Avenue South, Birmingham, AL 35205, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Olaf","family":"Kutsch","sequence":"additional","affiliation":[{"name":"Department of Medicine, Division of Infectious Diseases, University of Alabama at Birmingham, BBRB 562, 845 19th St S, Birmingham, AL 35294, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Frank","family":"Wolschendorf","sequence":"additional","affiliation":[{"name":"Department of Medicine, Division of Infectious Diseases, University of Alabama at Birmingham, BBRB 562, 845 19th St S, Birmingham, AL 35294, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2019,2,22]]},"reference":[{"key":"2021121516065747300_cit1","doi-asserted-by":"crossref","first-page":"371","DOI":"10.1038\/nrd3975","article-title":"Platforms for antibiotic discovery","volume":"12","author":"Lewis","year":"2013","journal-title":"Nat. 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Drug Discovery"},{"key":"2021121516065747300_cit5","doi-asserted-by":"crossref","first-page":"525","DOI":"10.1038\/nrmicro2836","article-title":"Nutritional immunity: transition metals at the pathogen-host interface","volume":"10","author":"Hood","year":"2012","journal-title":"Nat. Rev. Microbiol."},{"key":"2021121516065747300_cit6","doi-asserted-by":"crossref","first-page":"3605","DOI":"10.1021\/ar500300n","article-title":"Copper Transport and Trafficking at the Host-Bacterial Pathogen Interface","volume":"47","author":"Fu","year":"2014","journal-title":"Acc. Chem. Res."},{"key":"2021121516065747300_cit7","doi-asserted-by":"crossref","first-page":"1684","DOI":"10.1128\/IAI.03015-14","article-title":"Role of Copper Efflux in Pneumococcal Pathogenesis and Resistance to Macrophage-mediated Immune Clearance","volume":"83","author":"Johnson","year":"2015","journal-title":"Infect. 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