Search Results for "virtual screening"
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3 projects for "virtual screening" with 2 filters applied:
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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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SMSD
Substructure, MCS and FP search for chemical graphs C++, Java, Python
SMSD Pro is now developed on GitHub: https://github.com/asad/SMSD. Install with pip install smsd, or from Maven Central as com.bioinceptionlabs:smsd. -
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ChemCpp is a C++ toolbox for chemoinformatics focusing on the computation of kernel functions between chemical compounds. Together with Support Vector Machines, these kernel functions find natural applications for virtual screening of molecules.
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