skip to navigation
skip to content

OpenDiscovery 2.4.2

Computational Drug Discovery Software

Latest Version: 2.5

Version: 2.4.2


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.


  • Open Babel (install from - version developed with: 2.3.1). Open Babel is used for file conversions.

Installation Instructions

Instructions can be found at the following locations:


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

File Type Py Version Uploaded on Size
OpenDiscovery-2.4.2.tar.gz (md5) Source 2014-07-11 1MB