Published June 2, 2026
| Version 2.0
Software documentation
Open
DruGUI 2.0: Mapping Protein Druggability with Probe-Based Molecular Dynamics
Authors/Creators
-
1.
Stony Brook University
- 2. Laufer Center for Physical and Quantitative Biology, Stony Brook University
Description
DruGUI 2.0 is a Python module in the ProDy application programming interface (API) that assess the druggability of proteins through small molecular dynamic simulations in the presence of probes, which are drug-like fragments, to find druggable sites.
Files
Files
(5.4 MB)
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Additional details
Funding
- National Institute of Diabetes and Digestive and Kidney Diseases
- Structure and Function of PTH class B GPCR R01 DK116780-05
- National Institute of General Medical Sciences
- Toward a deeper understanding of allostery and allotargeting by computational approaches R01 GM139297
Software
- Repository URL
- https://github.com/prody/ProDy
- Programming language
- Python
- Development Status
- Active