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Computational Drug Discovery Software

Project description

Version: 2.4.2

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.

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

This version
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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

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Filename, size & hash SHA256 hash help File type Python version Upload date
OpenDiscovery-2.4.2.tar.gz (1.4 MB) Copy SHA256 hash SHA256 Source None Jul 11, 2014

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