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Computational Drug Discovery Software

Project description


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:

Using OpenDiscovery

Instructions can be found at:


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

Project details

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Files for OpenDiscovery, version 2.5
Filename, size File type Python version Upload date Hashes
Filename, size OpenDiscovery-2.5.macosx-10.11-x86_64.tar.gz (1.5 MB) File type Dumb Binary Python version any Upload date Hashes View hashes
Filename, size OpenDiscovery-2.5-py2-none-any.whl (1.5 MB) File type Wheel Python version 2.7 Upload date Hashes View hashes
Filename, size OpenDiscovery-2.5.tar.gz (1.5 MB) File type Source Python version None Upload date Hashes View hashes

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