Computational Drug Discovery Software
Project description
www.opendiscovery.org.uk www.opendiscovery.co.uk
Version: 2.0.4
Contacts: gareth.price@warwick.ac.uk; a.marsh@warwick.ac.uk
Introduction
Open Discovery is a suite of programs that use Open Source or freely available tools to dock a library of chemical compounds against a receptor protein. In a (currently submitted) paper in the Journal of Chemical Education, we outline the usefulness of having an uncomplicated, free-to-use protocol to accomplish a task that has been the subject of academic and commercial interest for decades. We also highlight the gaps in open source tools around preparing protein - ligand complexes for molecular simulation, an area we expect to develop in the future.
Dependencies
Python (you probably have this, install from http://www.python.org/getit/ - version developed with: 2.7)
Open Babel (install from http://openbabel.org/ - version developed with: 2.3.1)
AutoDock Vina binary (provided in lib folder, but downloaded from http://vina.scripps.edu - version developed with: 1.1.2)
Terminology
Protocol Folder = the folder containing this readme and odscreen.py
Ligand Folder = the folder with the config file, the folder with the ligands and the folder with the receptors in (PDB and PDBQT).
Walkthrough
A simple walkthrough for this new version will be created shortly. The original version can be found here
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
