Virtual high-throughput ligand screening

T. Andrew Binkowski, Wei Jiang, Benoit Roux, Wayne F. Anderson, Andrzej Joachimiak

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

In Structural Genomics projects, virtual high-throughput ligand screening can be utilized to provide important functional details for newly determined protein structures. Using a variety of publicly available software tools, it is possible to computationally model, predict, and evaluate how different ligands interact with a given protein. At the Center for Structural Genomics of Infectious Diseases (CSGID) a series of protein analysis, docking and molecular dynamics software is scripted into a single hierarchical pipeline allowing for an exhaustive investigation of protein–ligand interactions. The ability to conduct accurate computational predictions of protein–ligand binding is a vital component in improving both the effi ciency and economics of drug discovery. Computational simulations can minimize experimental efforts, the slowest and most cost prohibitive aspect of identifying new therapeutics.

Original languageEnglish (US)
Pages (from-to)251-261
Number of pages11
JournalMethods in Molecular Biology
Volume1140
DOIs
StatePublished - 2014

Keywords

  • Docking
  • High-throughput screening
  • Ligand
  • Molecular modeling
  • Protein

ASJC Scopus subject areas

  • Molecular Biology
  • Genetics

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