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Computational Drug Discovery Software

Project description

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

Version: 2.0.4

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

Project details


Release history Release notifications

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2.5

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2.4.6

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2.4.5

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2.4.4

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2.4.3

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2.4.2

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2.4.1

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2.4

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2.3.1

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2.3.0

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2.2.10.dev0

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2.2.9.dev0

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2.2.8

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2.2.8.dev0

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2.2.7

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2.2.6

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2.2.5

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2.2.2

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2.2.1

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2.2

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2.1.1

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2.1.0

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2.0.7

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2.0.6

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2.0.5

This version
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2.0.4

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2.0.3

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2.0.2

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2.0.1

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2.0.0

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Filename, size & hash SHA256 hash help File type Python version Upload date
OpenDiscovery-2.0.4.tar.gz (9.8 kB) Copy SHA256 hash SHA256 Source None Jan 26, 2014

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