Structure-Based Virtual Screening of Commercially Available Compound Libraries

  • Dmitri KireevEmail author
Part of the Methods in Molecular Biology book series (MIMB, volume 1439)


Virtual screening (VS) is an efficient hit-finding tool. Its distinctive strength is that it allows one to screen compound libraries that are not available in the lab. Moreover, structure-based (SB) VS also enables an understanding of how the hit compounds bind the protein target, thus laying ground work for the rational hit-to-lead progression. SBVS requires a very limited experimental effort and is particularly well suited for academic labs and small biotech companies that, unlike pharmaceutical companies, do not have physical access to quality small-molecule libraries. Here, we describe SBVS of commercial compound libraries for Mer kinase inhibitors. The screening protocol relies on the docking algorithm Glide complemented by a post-docking filter based on structural protein-ligand interaction fingerprints (SPLIF).

Key words

Structure-based virtual screening Commercially available compounds Docking Scoring function Triage Procurement Experimental testing 


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Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  1. 1.Center for Integrative Chemical Biology and Drug Discovery, Eshelman School of PharmacyUniversity of North Carolina at Chapel HillChapel HillUSA

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