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Computational Drug Discovery Software

Project Description

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:

Using OpenDiscovery

Instructions can be found at:

Contact

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

Release History

Release History

This version
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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

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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 Files

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

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