VSDocker is an utility for virtual ligand screening using AutoDock4. The utility is a console application for MS Windows platform. It was written in C++ (in Microsoft Visual C++ 6.0 environment), with the use of mpi.h library for parallel programming.
VSDocker was developed for working on multiprocessor computing cluster of Nizhny Novgorod State University, that is operated by MPICH2.
- automatic job recovery after unsuspected stop, e.g. after cluster fail
- protection from single AutoDock4 copy failures
- realtime monitoring of estimated job time
- no need for complicated start parameters
The results are saved in the archive upon completion of all docking tasks, using console rar archiver version. The resulting *.dlg files are compressed with the respective directories.
This work was in part supported by RFBR (grant No. 08-04-01816).
Official site of the project.