{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,23]],"date-time":"2026-09-23T18:30:35Z","timestamp":1790188235223,"version":"4.1.0"},"reference-count":31,"publisher":"Wiley","issue":"8","license":[{"start":{"date-parts":[[2022,6,19]],"date-time":"2022-06-19T00:00:00Z","timestamp":1655596800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Mycoses"],"published-print":{"date-parts":[[2022,8]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:sec>\n                    <jats:title>Background<\/jats:title>\n                    <jats:p>\n                      Approximately 30% of\n                      <jats:italic>Candida<\/jats:italic>\n                      genus isolates are resistant to all currently available antifungal drugs and it is highly important to develop new treatments. Additionally, many current drugs are toxic and cause unwanted side effects. 1,3\u2010beta\u2010glucan synthase is an essential enzyme that builds the cell walls of\n                      <jats:italic>Candida<\/jats:italic>\n                      .\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Objectives<\/jats:title>\n                    <jats:p>\n                      Targeting CaFKS1, a subunit of the synthase, could be used to fight\n                      <jats:italic>Candida<\/jats:italic>\n                      .\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>In the present study, a machine\u2010learning model based on chemical descriptors was trained to recognise drugs that inhibit CaFKS1. The model attained 96.72% accuracy for classifying between active and inactive drug compounds. Descriptors for FDA\u2010approved and other drugs were calculated, and the model was used to predict the potential activity of these drugs against CaFKS1.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>\n                      Several drugs, including goserelin and icatibant, were detected as active with high confidence. Many of the drugs, interestingly, were gonadotrophin\u2010releasing hormone (GnRH) antagonists or agonists. A literature search found that five of the predicted drugs inhibit\n                      <jats:italic>Candida<\/jats:italic>\n                      experimentally.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusions<\/jats:title>\n                    <jats:p>\n                      This study yields promising drugs to be repurposed to combat\n                      <jats:italic>Candida albicans<\/jats:italic>\n                      infection. Future steps include testing the drugs on fungal cells in vitro.\n                    <\/jats:p>\n                  <\/jats:sec>","DOI":"10.1111\/myc.13475","type":"journal-article","created":{"date-parts":[[2022,5,31]],"date-time":"2022-05-31T12:27:35Z","timestamp":1654000055000},"page":"794-805","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":15,"title":["<scp>Machine\u2010learning\u2010based<\/scp>\n                    virtual screening to repurpose drugs for treatment of\n                    <i>Candida albicans<\/i>\n                    infection"],"prefix":"10.1111","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3695-0046","authenticated-orcid":false,"given":"Andrew","family":"Gao","sequence":"first","affiliation":[{"name":"REHS Program, San Diego Supercomputer Center University of California at San Diego  La Jolla California USA"},{"name":"MAP Program University of California at San Diego  La Jolla California USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9457-7027","authenticated-orcid":false,"given":"Valentina L.","family":"Kouznetsova","sequence":"additional","affiliation":[{"name":"San Diego Supercomputer Center University of California at San Diego  La Jolla California USA"},{"name":"BiAna  La Jolla California USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7155-8947","authenticated-orcid":false,"given":"Igor F.","family":"Tsigelny","sequence":"additional","affiliation":[{"name":"San Diego Supercomputer Center University of California at San Diego  La Jolla California USA"},{"name":"BiAna  La Jolla California USA"},{"name":"Department of Neurosciences University of California at San Diego  La Jolla California 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