OpenDiscovery 2.5

Computational Drug Discovery Software

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

• MacOSX

• Ubuntu

Using OpenDiscovery

Instructions can be found at:

• Initial steps

References

[1]: Price, G. W. et al., A. Use of Freely Available and Open Source Tools for In Silico Screening in Chemical Biology. J. Chem. Educ. (2014).

Contact

If you wish to get in contact, please email Gareth Price, or file an issue.