A comprehensive study on the prediction reliability of graph neural networks for virtual screening.

Soojung Yang Kyung-Hoon Lee Seongok Ryu

Published in: CoRR (2020)

Keyphrases

neural network
virtual screening
chemical structures
drug discovery
structured data
similarity searching
random walk
directed graph
graph databases
bipartite graph
weighted graph
directed acyclic graph
scoring function
chemical compounds