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DrugEx v3: scaffold-constrained drug design with graph transformer-based reinforcement learning.
Xuhan Liu
Kai Ye
Herman W. T. van Vlijmen
Adriaan P. IJzerman
Gerard J. P. van Westen
Published in:
J. Cheminformatics (2023)
Keyphrases
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drug design
reinforcement learning
protein structure prediction
protein protein interactions
random walk
drug discovery
graph theory
dynamic programming
quantitative structure activity
databases
learning process
knowledge discovery
high throughput