#
cgenff
Here are 2 public repositories matching this topic...
A reproducible, end-to-end computational pipeline that uses a machine-learning docking surrogate and receptor-aware fragment growing to design a new Nrf2-inhibitor candidate, followed by force-field parametrization, explicit-solvent energy minimization, and AI-assisted retrosynthetic assessment.
bioinformatics structural-biology molecular-dynamics computational-chemistry drug-discovery gromacs cadd molecular-docking autodock-vina charmm-gui cgenff nrf2
-
Updated
Jul 15, 2026 - Python
Add this topic to your repo
To associate your repository with the cgenff topic, visit your repo's landing page and select "manage topics."