came about as an initiative to develop a collaborative project in drug design area.
Nowadays, this project allows to perform virtual screening. It employs:
- AutoDock Vina - vina.scripps.edu
- MGLTools - mgltools.scripps.edu
- Gromacs - www.gromacs.org
- Apache Spark - spark.apache.org
It was designed to be flexible for adapting in several computational enviroments. Below are presented the main features:
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It concedes a virtual screening composed by more than one receptor. It able to analyze in same virtual screening experimental (from PDB database) and theoretical (from molecular dynamics simulation). Therefore, it allows better knowledge about compounds and receptors.
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Big Data Analytics through Apache Spark. There is a large data from Virtual Screening. Thus, using Spark can be analyzed these data more efficiently.
==================================================================================== Understanding the drugdesign project
it was decomposed into directories to take better organization. In each directory, please, see READMINE file for more information.