| Autor: |
Binkowski, T. Andrew, Jiang, Wei, Roux, Benoit, Anderson, Wayne F., Joachimiak, Andrzej |
| Zdroj: |
Structural Genomics & Drug Discovery; 2014, p251-261, 11p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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