Computational Drug Discovery Software
Project description
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 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 [1]. 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.
Requirements
Open Babel (install from http://openbabel.org/ - version developed with: 2.3.1). Open Babel is used for file conversions.
Installation Instructions
Instructions can be found at the following locations:
New: Vagrant http://opendiscovery.co.uk/vagrant.html
Using OpenDiscovery
Instructions can be found at:
References
Contact
If you wish to get in contact, please email Gareth Price, or file an issue.
Project details
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