Deep Surrogate Docking: Accelerating Automated Drug Discovery with Graph Neural Networks.

Ryien Hosseini Filippo Simini Austin Clyde Arvind Ramanathan

Published in: CoRR (2022)

Keyphrases

drug discovery
neural network
chemical compounds
pharmaceutical industry
virtual screening
early stage

graph databases
structured data
biological systems
scientific data
discovery process
graph data

databases
subcellular localization
real world
data mining
systems biology

data mining tools
weighted graph
graph mining
connected components
random walk