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Top 6 drug-design open source projects

Protwis is the backbone of the GPCRdb. The GPCRdb contains reference data, interactive visualisation and experiment design tools for G protein-coupled receptors (GPCRs).

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python javascript HTML CSS bioinformatics cheminformatics open-science drug-discovery drug-design hacktoberfest pharmacogenomics chemogenomics gpcr

CANDO

Computational Analysis of Novel Drug Opportunities

✭ 27

python Jupyter Notebook machine-learning bioinformatics shotgun biomedical-informatics drug-discovery drug-repurposing docking drug-design multitarget

Scopy

An integrated negative design python library for desirable HTS/VS database design

✭ 28

python java cheminformatics drug-discovery rdkit drug-design conda-packages pypi-package compounds-filter

ball

The Biochemical Algorithms Library

✭ 64

C++c CMake HTML Yacc python structural-biology computational-biology force-field chemoinformatics drug-design

py4chemoinformatics

Python for chemoinformatics

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machine-learning deep-learning jupyter chemistry cheminformatics scikit-learn cv drug-discovery rdkit chemoinformatics drug-design

Jupyter Dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

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Jupyter Notebook cheminformatics protein-structure jupyter-notebook computational-biology protein drug-discovery drug-repurposing rdkit openbabel drug-design mdanalysis autodock ledock molecular-docking autodock-vina py3dmol

1-6 of 6 drug-design projects