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OpenDiscovery 2.4.3

Computational Drug Discovery Software

Latest Version: 2.4.6

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:

Contact

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

 
File Type Py Version Uploaded on Size
OpenDiscovery-2.4.3.tar.gz (md5) Source 2014-07-13 1MB
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