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Dockres: a computer program that analyzes the output of virtual screening of small molecules.

Mezei M, Zhou MM - Source Code Biol Med (2010)

Bottom Line: This paper describes a computer program named Dockres that is designed to analyze and summarize results of virtual screening of small molecules.Analysis of virtual screening by Dockres led to both active and selective lead compounds.Analysis of virtual screening was facilitated and enhanced by Dockres in both the authors' laboratories as well as laboratories elsewhere.

View Article: PubMed Central - HTML - PubMed

Affiliation: 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

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.

No MeSH data available.


Flow chart describing the various steps involved in virtual screening using Dockres and its supporting utilities.
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Figure 5: Flow chart describing the various steps involved in virtual screening using Dockres and its supporting utilities.

Mentions: Figure 5 presents a flow chart of the various processes involved in virtual screening and the role of each program or script described in this paper.


Dockres: a computer program that analyzes the output of virtual screening of small molecules.

Mezei M, Zhou MM - Source Code Biol Med (2010)

Flow chart describing the various steps involved in virtual screening using Dockres and its supporting utilities.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC2823743&req=5

Figure 5: Flow chart describing the various steps involved in virtual screening using Dockres and its supporting utilities.
Mentions: Figure 5 presents a flow chart of the various processes involved in virtual screening and the role of each program or script described in this paper.

Bottom Line: This paper describes a computer program named Dockres that is designed to analyze and summarize results of virtual screening of small molecules.Analysis of virtual screening by Dockres led to both active and selective lead compounds.Analysis of virtual screening was facilitated and enhanced by Dockres in both the authors' laboratories as well as laboratories elsewhere.

View Article: PubMed Central - HTML - PubMed

Affiliation: 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

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.

No MeSH data available.