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J Comput Chem. 2007 Nov 15;28(14):2347-51.

WinDock: structure-based drug discovery on Windows-based PCs.

Author information

1
Department of Biochemistry and Molecular Biology, Howard University College of Medicine, Washington, District of Columbia 20059, USA. zhu@howard.edu

Abstract

In recent years, virtual database screening using high-throughput docking (HTD) has emerged as a very important tool and a well-established method for finding new lead compounds in the drug discovery process. With the advent of powerful personal computers (PCs), it is now plausible to perform HTD investigations on these inexpensive PCs. To make HTD more accessible to a broad community, we present here WinDock, an integrated application designed to help researchers perform structure-based drug discovery tasks under a uniform, user friendly graphical interface for Windows-based PCs. WinDock combines existing small molecule searchable three-dimensional (3D) libraries, homology modeling tools, and ligand-protein docking programs in a semi-automatic, interactive manner, which guides the user through the use of each integrated software component. WinDock is coded in C++.

PMID:
17476686
DOI:
10.1002/jcc.20756
[Indexed for MEDLINE]
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