Virtual high-throughput ligand screening.
In: Methods in molecular biology (Clifton, N.J.), Jg. 1140 (2014), S. 251-61
academicJournal
Zugriff:
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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Virtual high-throughput ligand screening.
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Autor/in / Beteiligte Person: | Binkowski, TA ; Jiang, W ; Roux, B ; Anderson, WF ; Joachimiak, A |
Zeitschrift: | Methods in molecular biology (Clifton, N.J.), Jg. 1140 (2014), S. 251-61 |
Veröffentlichung: | Totowa, NJ : Humana Press ; <i>Original Publication</i>: Clifton, N.J. : Humana Press,, 2014 |
Medientyp: | academicJournal |
ISSN: | 1940-6029 (electronic) |
DOI: | 10.1007/978-1-4939-0354-2_19 |
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