G protein coupled receptors - In Silico drug discovery and design

I. Sela, G. Golan, M. Strajbl, D. Rivenzon-Segal, S. Bar-Haim, I. Bloch, B. Inbal, A. Shitrit, E. Ben-Zeev, M. Fichman, Y. Markus, Y. Marantz, H. Senderowitz, O. Kalid*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

23 Scopus citations


In silico drug discovery is a complex process requiring flexibility and ingenuity in method selection and a careful validation of work protocols. GPCR in silico drug discovery poses additional challenges due to the paucity of crystallographic data. This paper starts by reviewing selected GPCR in silico screening programs reported in the literature, including both structure-based and ligand-based approaches. Particular emphasis is given to library design, binding mode selection, process validation and compound selection for biological testing. Following literature review, we provide insights into in silico methodologies and process workflows used at EPIX and previously at PREDIX to drive over 20 highly successful screening and lead optimization programs performed since 2001. Applications of the various methodologies discussed are demonstrated by examples from recent programs that have not yet been published.

Original languageAmerican English
Pages (from-to)638-656
Number of pages19
JournalCurrent Topics in Medicinal Chemistry
Issue number6
StatePublished - Apr 2010
Externally publishedYes


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