Computational Drug Discovery Software
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 . 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 http://openbabel.org/ - version developed with: 2.3.1). Open Babel is used for file conversions.
Instructions can be found at the following locations:
Instructions can be found at:
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
|File Name & Checksum SHA256 Checksum Help||Version||File Type||Upload Date|
|OpenDiscovery-2.5.macosx-10.11-x86_64.tar.gz (1.5 MB) Copy SHA256 Checksum SHA256||any||Dumb Binary||Mar 24, 2016|
|OpenDiscovery-2.5-py2-none-any.whl (1.5 MB) Copy SHA256 Checksum SHA256||2.7||Wheel||Mar 24, 2016|
|OpenDiscovery-2.5.tar.gz (1.5 MB) Copy SHA256 Checksum SHA256||–||Source||Mar 24, 2016|