title: DIGEP-Pred: web service for in silico prediction of drug-induced gene expression profiles based on structural formula.
abstract: CONCLUSIONS
  Experimentally found gene expression profiles are used to solve different problems in pharmaceutical studies, such as drug repositioning, resistance, toxicity and drug-drug 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-activity 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.
  
  
  BACKGROUND
  Freely available on the web at http://www.way2drug.com/GE.
authors.affiliation: Laboratory for Structure-Function Based Drug Design, Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Moscow, Russia. alexey.lagunin@ibmc.msk.ru
authors.forename: Alexey
authors.initials: A
authors.lastname: Lagunin
authors.forename: Sergey
authors.initials: S
authors.lastname: Ivanov
authors.forename: Anastasia
authors.initials: A
authors.lastname: Rudik
authors.forename: Dmitry
authors.initials: D
authors.lastname: Filimonov
authors.forename: Vladimir
authors.initials: V
authors.lastname: Poroikov
mesh_terms: D003198:Computer Simulation; D030541:Databases, Genetic; D020407:Internet; D004364:Pharmaceutical Preparations / Q000737:chemistry; D011506:Proteins / Q000378:metabolism; D012333:RNA, Messenger / Q000378:metabolism; D012984:Software; D013329:Structure-Activity Relationship; D059467:Transcriptome / Q000187:drug effects*
chemical_list: D004364:Pharmaceutical Preparations; D011506:Proteins; D012333:RNA, Messenger