{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T20:33:40Z","timestamp":1782938020922,"version":"3.54.5"},"reference-count":15,"publisher":"Oxford University Press (OUP)","issue":"16","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2013,8,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Summary: Experimentally found gene expression profiles are used to solve different problems in pharmaceutical studies, such as drug repositioning, resistance, toxicity and drug\u2013drug interactions. A special web service, DIGEP-Pred, for prediction of drug-induced changes of gene expression profiles based on structural formulae of chemicals has been developed. Structure\u2013activity relationships for prediction of drug-induced gene expression profiles were determined by Prediction of Activity Spectra for Substances (PASS) software. Comparative Toxicogenomics Database with data on the known drug-induced gene expression profiles of chemicals was used to create mRNA- and protein-based training sets. An average prediction accuracy for the training sets (ROC AUC) calculated by leave-one-out cross-validation on the basis of mRNA data (1385 compounds, 952 genes, 500 up- and 475 down-regulations) and protein data (1451 compounds, 139 genes, 93 up- and 55 down-regulations) exceeded 0.85.<\/jats:p>\n               <jats:p>Availability: Freely available on the web at http:\/\/www.way2drug.com\/GE.<\/jats:p>\n               <jats:p>Contact: \u00a0alexey.lagunin@ibmc.msk.ru<\/jats:p>\n               <jats:p>Supplementary information: \u00a0Supplementary data are available at Bioinformatics online.<\/jats:p>","DOI":"10.1093\/bioinformatics\/btt322","type":"journal-article","created":{"date-parts":[[2013,6,6]],"date-time":"2013-06-06T00:44:12Z","timestamp":1370479452000},"page":"2062-2063","source":"Crossref","is-referenced-by-count":119,"title":["DIGEP-Pred: web service for <i>in silico<\/i> prediction of drug-induced gene expression profiles based on structural formula"],"prefix":"10.1093","volume":"29","author":[{"given":"Alexey","family":"Lagunin","sequence":"first","affiliation":[{"name":"Laboratory for Structure-Function Based Drug Design, Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Moscow 119121, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sergey","family":"Ivanov","sequence":"additional","affiliation":[{"name":"Laboratory for Structure-Function Based Drug Design, Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Moscow 119121, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anastasia","family":"Rudik","sequence":"additional","affiliation":[{"name":"Laboratory for Structure-Function Based Drug Design, Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Moscow 119121, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dmitry","family":"Filimonov","sequence":"additional","affiliation":[{"name":"Laboratory for Structure-Function Based Drug Design, Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Moscow 119121, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vladimir","family":"Poroikov","sequence":"additional","affiliation":[{"name":"Laboratory for Structure-Function Based Drug Design, Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Moscow 119121, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2013,6,5]]},"reference":[{"issue":"Database issue","key":"2023020305302362600_btt322-B1","doi-asserted-by":"crossref","first-page":"D760","DOI":"10.1093\/nar\/gkl887","article-title":"NCBI GEO: mining tens of millions of expression profiles\u2013database and tools update","volume":"35","author":"Barrett","year":"2007","journal-title":"Nucleic Acids Res."},{"key":"2023020305302362600_btt322-B2","doi-asserted-by":"crossref","first-page":"262","DOI":"10.2174\/138920207781386942","article-title":"Gene expression profiling and its practice in drug development","volume":"8","author":"Chengalvala","year":"2007","journal-title":"Curr. 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