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Top 6 virtual-screening open source projects

RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patched rDock. [IMPORTANT NOTE: pull requests should be posted on GitLab, this is a read-only source code mirror]

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C++perl matlab Meson python Rich Text Format protein-ligand-docking drug-discovery docking ligand-screening protein-ligand-interactions virtual-screening cxx11 protein-ligand-binding-conformation protein-ligand-interfaces molecular-docking protein-drug-interactions

PyPLIF-HIPPOS

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS

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python shell drug-discovery virtual-screening molecular-docking autodock-vina interaction-fingerprinting

screenlamp

screenlamp is a Python toolkit for hypothesis-driven virtual screening

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python bioinformatics computational-biology computational-chemistry drug-discovery docking pharmacometrics ligand-screening virtual-screening

DENOPTIM

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.

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java Jupyter Notebook Roff shell genetic-algorithm computational-chemistry virtual-screening combinatorial molecular-design molecular-modeling de-novo-design

molpal

active learning for accelerated high-throughput virtual screening

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Jupyter Notebook python shell chemistry active-learning virtual-screening

chemprop

Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.

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python HTML CSS shell neural-network chemistry molecule uncertainty drug-discovery bayesian-optimization active-learning virtual-screening evidential-deep-learning

1-6 of 6 virtual-screening projects