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OpenDiscovery 2.1.0

Computational Drug Discovery Software

Latest Version: 2.5

Version: 2.1.0



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 (currently submitted) 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.



  • Protocol Folder = the folder containing this readme and
  • Ligand Folder = the folder with the config file, the folder with the ligands and the folder with the receptors in (PDB and PDBQT).


A simple walkthrough for this new version will be created shortly. The original version can be found here

File Type Py Version Uploaded on Size
OpenDiscovery-2.1.0.tar.gz (md5) Source 2014-03-22 11KB