title: WinDock: structure-based drug discovery on Windows-based PCs.
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++.
authors.affiliation: Department of Biochemistry and Molecular Biology, Howard University College of Medicine, Washington, District of Columbia 20059, USA. zhu@howard.edu
authors.forename: Zengjian
authors.initials: Z
authors.lastname: Hu
authors.forename: William
authors.initials: W
authors.lastname: Southerland
mesh_terms: D020650:Combinatorial Chemistry Techniques / Q000379:methods; D017076:Computer-Aided Design; D015195:Drug Design; D008838:Microcomputers; D008958:Models, Molecular; D012984:Software; D013329:Structure-Activity Relationship