{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,27]],"date-time":"2026-02-27T16:42:19Z","timestamp":1772210539270,"version":"3.50.1"},"reference-count":11,"publisher":"Oxford University Press (OUP)","issue":"3","license":[{"start":{"date-parts":[[2019,8,16]],"date-time":"2019-08-16T00:00:00Z","timestamp":1565913600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"name":"RFBR-NIH","award":["17-54-30015-NIH_a"],"award-info":[{"award-number":["17-54-30015-NIH_a"]}]},{"DOI":"10.13039\/100000002","name":"NIH","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,2,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:sec>\n                  <jats:title>Motivation<\/jats:title>\n                  <jats:p>Identification of new molecules promising for treatment of HIV-infection and HIV-associated disorders remains an important task in order to provide safer and more effective therapies. Utilization of prior knowledge by application of computer-aided drug discovery approaches reduces time and financial expenses and increases the chances of positive results in anti-HIV R&amp;D. To provide the scientific community with a tool that allows estimating of potential agents for treatment of HIV-infection and its comorbidities, we have created a freely-available web-resource for prediction of relevant biological activities based on the structural formulae of drug-like molecules.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Results<\/jats:title>\n                  <jats:p>Over 50\u00a0000 experimental records for anti-retroviral agents from ChEMBL database were extracted for creating the training sets. After careful examination, about seven thousand molecules inhibiting five HIV-1 proteins were used to develop regression and classification models with the GUSAR software. The average values of R2 = 0.95 and Q2 = 0.72 in validation procedure demonstrated the reasonable accuracy and predictivity of the obtained (Q)SAR models. Prediction of 81 biological activities associated with the treatment of HIV-associated comorbidities with 92% mean accuracy was realized using the PASS program.<\/jats:p>\n               <\/jats:sec>\n               <jats:sec>\n                  <jats:title>Availability and implementation<\/jats:title>\n                  <jats:p>Freely available on the web at http:\/\/www.way2drug.com\/hiv\/.<\/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\/btz638","type":"journal-article","created":{"date-parts":[[2019,8,15]],"date-time":"2019-08-15T19:12:48Z","timestamp":1565896368000},"page":"978-979","source":"Crossref","is-referenced-by-count":10,"title":["AntiHIV-Pred: web-resource for <i>in silico<\/i> prediction of anti-HIV\/AIDS activity"],"prefix":"10.1093","volume":"36","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3258-8350","authenticated-orcid":false,"given":"Leonid","family":"Stolbov","sequence":"first","affiliation":[{"name":"Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry , Moscow 119121, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9024-1331","authenticated-orcid":false,"given":"Dmitry","family":"Druzhilovskiy","sequence":"additional","affiliation":[{"name":"Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry , Moscow 119121, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8916-9675","authenticated-orcid":false,"given":"Anastasia","family":"Rudik","sequence":"additional","affiliation":[{"name":"Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry , Moscow 119121, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0339-8478","authenticated-orcid":false,"given":"Dmitry","family":"Filimonov","sequence":"additional","affiliation":[{"name":"Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry , Moscow 119121, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7937-2621","authenticated-orcid":false,"given":"Vladimir","family":"Poroikov","sequence":"additional","affiliation":[{"name":"Laboratory for Structure-Function Based Drug Design, Institute of Biomedical Chemistry , Moscow 119121, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Marc","family":"Nicklaus","sequence":"additional","affiliation":[{"name":"CADD Group, Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, National Institutes of Health , NCI-Frederick, Frederick, MD 21702, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"286","published-online":{"date-parts":[[2019,8,16]]},"reference":[{"key":"2023013110090920600_btz638-B1","doi-asserted-by":"crossref","first-page":"7874.","DOI":"10.1021\/jm5006463","article-title":"Polypharmacology: challenges and opportunities in drug discovery","volume":"57","author":"Anighoro","year":"2014","journal-title":"J. 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