Pinned Repositories
BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
BBB-score
A script using RDKit to reproduce the BBB score reported by Gupta.
De-Novo-Drug-Design
Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design
hfhfgo's Repositories
hfhfgo/BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
hfhfgo/BBB-score
A script using RDKit to reproduce the BBB score reported by Gupta.
hfhfgo/De-Novo-Drug-Design
Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design