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Showing 4 open source projects for "virtual screening"

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1

PyRx - Virtual Screening Tool

Virtual Screening software for Computational Drug Discovery

PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation to job submission and analysis of the results. While it is true that there is no magic button in the drug discovery process, PyRx includes docking wizard with easy-to-use user interface which makes it a valuable tool for Computer-Aided Drug Design. ...

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Downloads: 1,737 This Week

Last Update: 2025-06-21
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2

SMSD

SMSD is a Java based software library for calculating MCS.

SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure).

Downloads: 0 This Week

Last Update: 13 minutes ago
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3

VSViewer3D

3D Virtual Screening Viewer

This project is an interactive viewer for 3D virtual screening data.

Downloads: 0 This Week

Last Update: 2016-02-17
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4

AUDocker

AUDocker is a GUI for AutoDock Vina.. helps in virtual screening of huge number of ligands continuously. Helps in resumption of work in accidental shutdowns..

Downloads: 0 This Week

Last Update: 2015-07-07
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