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Related Work - DOVIS PDF Print
Written by Sarkis Dallakian   

One of the reasons I started this project is because there was no GUI available for running Virtual Screening (VS) with AutoDock. There is an excellent tutorial and accompanying scripts available at http://autodock.scripps.edu, however GUI would make it much easier for a generic user to run virtual screening. Graphical User Interface also facilitates analysis, storage, and retrieval of results.

I have found an interesting article in PubMed about DOVIS: an implementation for high-throughput virtual screening using AutoDock. DOVIS (DOcking-based VIrtual Screening) seems pretty interesting in that it is using Java Swing and Jmol, which would make it easier to integrate with tools like Bioclipse.

Without going into details on Python & Java comparison, I would like to mention one of the advantages of PyRx, which is that it is not limited to Linux and can be run on Windows and Mac as well. In the beginning I was also thinking to run Virtual Screening on Linux only since qsub command is readily available on most supercomputers. However to make PyRx portable I decided to use Web Services for Virtual Screening.

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Last Updated on Friday, 06 February 2009 13:42

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