WoutVanEynde

Pinned Repositories

QSARtuna
QSARtuna: QSAR model building with the optuna framework
Language:Jupyter Notebook106 5 1916
REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Language:Python390 21 10897
GenScore
Language:Python31 2 147
gmx_MMPBSA
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Language:Python234 9 47869
Conformation-generation
Language:Shell00
GOLD-docking
Language:Shell00
MD-simulations
Language:Shell00
Similarity_searching
Language:R00
Virtual-screening
Language:Shell00

WoutVanEynde's Repositories

WoutVanEynde/Conformation-generation
Language:Shell00
WoutVanEynde/GOLD-docking
Language:Shell00
WoutVanEynde/MD-simulations
Language:Shell00
WoutVanEynde/Similarity_searching
Language:R00
WoutVanEynde/Virtual-screening
Language:Shell00