Virtual screening: An in silico tool for interlacing the chemical universe with the proteome

TitleVirtual screening: An in silico tool for interlacing the chemical universe with the proteome
Publication TypeJournal Article
Year of Publication2015
AuthorsWestermaier, Y, Barril X, Scapozza L
JournalMethods
Volume71
Pagination44 - 57
ISSN1046-2023
KeywordsTarget prioritization
AbstractAbstract In silico screening both in the forward (traditional virtual screening) and reverse sense (inverse virtual screening (IVS)) are helpful techniques for interlacing the chemical universe of small molecules with the proteome. The former, which is using a protein structure and a large chemical database, is well-known by the scientific community. We have chosen here to provide an overview on the latter, focusing on validation and target prioritization strategies. By comparing it to complementary or alternative wet-lab approaches, we put İVS\} in the broader context of chemical genomics, target discovery and drug design. By giving examples from the literature and an own example on how to validate the approach, we provide guidance on the issues related to IVS.
URLhttp://www.sciencedirect.com/science/article/pii/S104620231400259X
DOIhttp://dx.doi.org/10.1016/j.ymeth.2014.08.001