skip to navigation
skip to content

Not Logged In

OpenDiscovery 2.0.5

Computational Drug Discovery Software

Latest Version: 2.1.1

www.opendiscovery.org.uk www.opendiscovery.co.uk

Version: 2.0.5

Contacts: gareth.price@warwick.ac.uk; a.marsh@warwick.ac.uk

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 (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.

Dependencies

Terminology

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

Walkthrough

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-2.0.5.tar.gz (md5) Source 2014-01-27 10KB
  • Downloads (All Versions):
  • 26 downloads in the last day
  • 224 downloads in the last week
  • 2416 downloads in the last month