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. 2014:1140:251-61.
doi: 10.1007/978-1-4939-0354-2_19.

Virtual high-throughput ligand screening

T Andrew Binkowski  1 , Wei Jiang, Benoit Roux, Wayne F Anderson, Andrzej Joachimiak
Affiliations

Virtual high-throughput ligand screening

T Andrew Binkowski et al. Methods Mol Biol. 2014.

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 efficiency and economics of drug discovery. Computational simulations can minimize experimental efforts, the slowest and most cost prohibitive aspect of identifying new therapeutics.

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Figures

Fig. 1
Fig. 1
The APPLIED pipeline combines automated binding site identifi cation, docking and rescoring into a singular workfl ow to investigate protein-ligand interactions for structural genomics targets
See this image and copyright information in PMC

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