{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,21]],"date-time":"2026-05-21T05:55:23Z","timestamp":1779342923105,"version":"3.51.4"},"reference-count":47,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2020,11,30]],"date-time":"2020-11-30T00:00:00Z","timestamp":1606694400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["GM055769"],"award-info":[{"award-number":["GM055769"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Molecular Informatics"],"published-print":{"date-parts":[[2021,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Drug\u2010resistant bacteria are a worldwide public health concern. As the prevalence of multi\u2010drug resistant pathogens outpaces the discovery of new antibacterials, it is of importance to explore the structure\u2010activity relationships for series of known bactericides with proven scaffolds. Herein, we assembled a set of 507 fluoroquinolone analogues all experimentally tested for their inhibition potency against four pathogens: Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus, and Streptococcus pneumoniae. We relied on cheminformatics techniques to characterize and cluster them based on their structural similarity and analyzed the structure\u2010activity relationships identified for each cluster of fluoroquinolones. Then, we utilized machine learning techniques to develop and validate predictive QSAR models for computing the inhibition potencies (pMIC) of analogues for each pathogen. These QSAR models afforded reasonable external prediction performances (R2\u22650.6, MAE\u223c0.4). This study confirmed that (i) there are both global and local inter\u2010pathogen concordance regarding the antibacterial potency of fluoroquinolones, (ii) small clusters of fluoroquinolone analogues are characterized by unique patterns of strain selectivity and potency, the latter being potentially useful to design new analogues with enhanced potency and\/or selectivity towards a given pathogen, and (iii) robust QSAR models were obtained allowing for future design of new bioactive fluoroquinolones.<\/jats:p>","DOI":"10.1002\/minf.202000215","type":"journal-article","created":{"date-parts":[[2020,11,30]],"date-time":"2020-11-30T13:29:36Z","timestamp":1606742976000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Cheminformatics Analysis of Fluoroquinolones and their Inhibition Potency Against Four Pathogens"],"prefix":"10.1002","volume":"40","author":[{"given":"Alexandre","family":"Borrel","sequence":"first","affiliation":[{"name":"Department of Chemistry, Bioinformatics Research Center North Carolina State University  Raleigh NC 27695 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Christian","family":"Melander","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry University of Notre Dame  Notre Dame IN 46556 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5642-8303","authenticated-orcid":false,"given":"Denis","family":"Fourches","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Bioinformatics Research Center North Carolina State University  Raleigh NC 27695 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2020,11,30]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(15)00474-2"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1155\/2005\/892058"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bcp.2016.12.005"},{"key":"e_1_2_9_5_1","first-page":"277","volume":"40","author":"Ventola C. 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