It was idealized as a collaborative endeavor in the drug design area.
The current build allows users to perform Virtual Screening assays by employing the following software:
- AutoDock Vina - vina.scripps.edu
- MGLTools - mgltools.scripps.edu
- Gromacs - www.gromacs.org
- Apache Spark - spark.apache.org
The project was designed to be flexible and scalable, in order to adapt to a variety of different computational environments.
The main features are described below:
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Virtual Screening (using one or more receptors). Analysis can be done by using both experimental (from the PDB database) and theoretical (from molecular dynamics simulation) data, thus providing a broader understanding about the selected compounds and receptors and generating more accurate results.
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It selects compounds based on biophysics properties instead of Vina score.
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Big Data Analytics through Apache Spark. Virtual Screening usually outputs a considerable amount of data, by using Spark this data can be analyzed more efficiently.