Department of Structural and Chemical Biology, Mount Sinai School of Medicine, One Gustave L Levy Place, New York, New York 10029, USA. Mihaly.Mezei@mssm.edu.
Abstract
ABSTRACT: BACKGROUND: This paper describes a computer program named Dockres that is designed to analyze and summarize results of virtual screening of small molecules. The program is supplemented with utilities that support the screening process. Foremost among these utilities are scripts that run the virtual screening of a chemical library on a large number of processors in parallel. METHODS: Dockres and some of its supporting utilities are written Fortran-77; other utilities are written as C-shell scripts. They support the parallel execution of the screening. The current implementation of the program handles virtual screening with Autodock-3 and Autodock-4, but can be extended to work with the output of other programs. RESULTS: Analysis of virtual screening by Dockres led to both active and selective lead compounds. CONCLUSIONS: Analysis of virtual screening was facilitated and enhanced by Dockres in both the authors' laboratories as well as laboratories elsewhere.