{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,24]],"date-time":"2026-07-24T12:41:18Z","timestamp":1784896878477,"version":"3.55.0"},"reference-count":65,"publisher":"Oxford University Press (OUP)","issue":"2","license":[{"start":{"date-parts":[[2023,1,27]],"date-time":"2023-01-27T00:00:00Z","timestamp":1674777600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62072353"],"award-info":[{"award-number":["62072353"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62132015"],"award-info":[{"award-number":["62132015"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2023,2,3]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Motivation<\/jats:title>\n                  <jats:p>The emergence of drug-resistant bacteria makes the discovery of new antibiotics an urgent issue, but finding new molecules with the desired antibacterial activity is an extremely difficult task. To address this challenge, we established a framework, MDAGS (Molecular Design via Attribute-Guided Search), to optimize and generate potent antibiotic molecules.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Results<\/jats:title>\n                  <jats:p>By designing the antibacterial activity latent space and guiding the optimization of functional compounds based on this space, the model MDAGS can generate novel compounds with desirable antibacterial activity without the need for extensive expensive and time-consuming evaluations. Compared with existing antibiotics, candidate antibacterial compounds generated by MDAGS always possessed significantly better antibacterial activity and ensured high similarity. Furthermore, although without explicit constraints on similarity to known antibiotics, these candidate antibacterial compounds all exhibited the highest structural similarity to antibiotics of expected function in the DrugBank database query. Overall, our approach provides a viable solution to the problem of bacterial drug resistance.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and implementation<\/jats:title>\n                  <jats:p>Code of the model and datasets can be downloaded from GitHub (https:\/\/github.com\/LiangYu-Xidian\/MDAGS).<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Supplementary information<\/jats:title>\n                  <jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p>\n               <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btad059","type":"journal-article","created":{"date-parts":[[2023,1,28]],"date-time":"2023-01-28T07:50:17Z","timestamp":1674892217000},"source":"Crossref","is-referenced-by-count":69,"title":["Potent antibiotic design via guided search from antibacterial activity evaluations"],"prefix":"10.1093","volume":"39","author":[{"given":"Lu","family":"Chen","sequence":"first","affiliation":[{"name":"School of Computer Science and Technology, Xidian University , Xi\u2019an 710071, Shaanxi, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8351-3332","authenticated-orcid":false,"given":"Liang","family":"Yu","sequence":"additional","affiliation":[{"name":"School of Computer Science and Technology, Xidian University , Xi\u2019an 710071, Shaanxi, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6396-0787","authenticated-orcid":false,"given":"Lin","family":"Gao","sequence":"additional","affiliation":[{"name":"School of Computer Science and Technology, Xidian University , Xi\u2019an 710071, Shaanxi, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2023,1,27]]},"reference":[{"key":"2023020315142917200_btad059-B1","doi-asserted-by":"crossref","first-page":"267","DOI":"10.1038\/s41579-019-0293-3","article-title":"Antibiotic development\u2014economic, regulatory and societal challenges","volume":"18","author":"\u00c5rdal","year":"2020","journal-title":"Nat. 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