{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T05:06:10Z","timestamp":1789707970622,"version":"4.0.1"},"reference-count":27,"publisher":"MDPI AG","issue":"18","license":[{"start":{"date-parts":[[2026,9,12]],"date-time":"2026-09-12T00:00:00Z","timestamp":1789171200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100006769","name":"Russian Science Foundation","doi-asserted-by":"publisher","award":["24-46-00026"],"award-info":[{"award-number":["24-46-00026"]}],"id":[{"id":"10.13039\/501100006769","id-type":"DOI","asserted-by":"publisher"}]},{"award":["24-46-00026"],"award-info":[{"award-number":["24-46-00026"]}],"id":[{"id":"https:\/\/ror.org\/03y2gwe85","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Ministry of Science and Higher Education of the Russian Federation"},{"name":"Kazan Federal University","award":["FZSM-2025-0004"],"award-info":[{"award-number":["FZSM-2025-0004"]}],"id":[{"id":"https:\/\/ror.org\/05256ym39","id-type":"ROR","asserted-by":"crossref"}]},{"award":["FZSM-2025-0004"],"award-info":[{"award-number":["FZSM-2025-0004"]}],"id":[{"id":"https:\/\/ror.org\/05256ym39","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Int. J. Mol. Sci.","IJMS"],"abstract":"<jats:p>Detection systems for antibiotics of the (fluoro)quinolone (FQ) group are in high demand among food safety regulators and agricultural inspectors. At the same time, the application of developed test systems may be complicated by the significant structural diversity of related FQs (including enantiomeric forms), which necessitates the careful evaluation of their selectivity. In this study, five polyclonal antibodies were generated by immunizing rabbits with the S- and R-enantiomers of ofloxacin (OFL) and its racemic mixture used as haptens. The cross-reactivity (CR) of the obtained antibodies toward 26 FQs, structural analogs of OFL, was evaluated using an indirect competitive enzyme-linked immunosorbent assay. Structure\u2013activity relationship models were developed to analyze the obtained CR data. Three machine learning (ML) methods were applied: random forest classifier (RFC), logistic regression (LR), and a support vector classifier (SVC). The SVC model demonstrated the highest predictive performance in terms of the Log Loss metric. In contrast, the LR models showed the best overall balance across six statistical metrics, including precision, recall, and F1 score. Three-dimensional topological descriptors enabled discrimination between the S- and R-isomers of OFL, whereas constitutional and two-dimensional descriptors were less effective. The obtained results contribute to the development of FQ immunoassay systems and their computational analysis using ML approaches.<\/jats:p>","DOI":"10.3390\/ijms27188140","type":"journal-article","created":{"date-parts":[[2026,9,14]],"date-time":"2026-09-14T12:09:51Z","timestamp":1789387791000},"page":"8140","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Structure\u2013Activity Relationship Analysis of Immunoassay Systems for (Fluoro)quinolones Detection"],"prefix":"10.3390","volume":"27","author":[{"given":"Platon P.","family":"Chebotaev","sequence":"first","affiliation":[{"name":"Department of Molecular Biophysics and Polymer Physics, St. Petersburg State University, 7\/9 Universitetskaya Embankment, 199034 St. Petersburg, Russia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"data-curation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6405-6594","authenticated-orcid":false,"given":"Andrey A.","family":"Buglak","sequence":"additional","affiliation":[{"name":"Department of Molecular Biophysics and Polymer Physics, St. Petersburg State University, 7\/9 Universitetskaya Embankment, 199034 St. Petersburg, Russia"},{"name":"Department of Quantum Electronics and Radiospectroscopy, Institute of Physics, Kazan Federal University, Kremlevskaya str. 18, 420008 Kazan, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nadezhda A.","family":"Byzova","sequence":"additional","affiliation":[{"name":"A.N. Bach Institute of Biochemistry, Research Center of Biotechnology, Russian Academy of Sciences, Leninsky Prospect 33, 119071 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"investigation","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3008-2839","authenticated-orcid":false,"given":"Anatoly V.","family":"Zherdev","sequence":"additional","affiliation":[{"name":"A.N. Bach Institute of Biochemistry, Research Center of Biotechnology, Russian Academy of Sciences, Leninsky Prospect 33, 119071 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3799-9383","authenticated-orcid":false,"given":"Olga D.","family":"Hendrickson","sequence":"additional","affiliation":[{"name":"A.N. Bach Institute of Biochemistry, Research Center of Biotechnology, Russian Academy of Sciences, Leninsky Prospect 33, 119071 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,9,12]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"e70057","DOI":"10.1002\/jobm.70057","article-title":"A Comprehensive Review of Antimicrobial Drugs: Mechanisms of Action and Specific Targets in Microorganisms","volume":"65","author":"Shekhawat","year":"2025","journal-title":"J. Basic Microbiol."},{"key":"ref_2","doi-asserted-by":"crossref","unstructured":"Millanao, A.R., Mora, A.Y., Villagra, N.A., Bucarey, S.A., and Hidalgo, A.A. (2021). Biological Effects of Quinolones: A Family of Broad-Spectrum Antimicrobial Agents. 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