Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules.

Yan Ding Xiaoqian Jiang Yejin Kim

Published in: CoRR (2021)

Keyphrases

relational graph
brain connectivity
chemical compounds
human brain
computer vision
molecular interactions
pharmaceutical industry
social networks
drug discovery
ligand docking
biological networks
complex networks
network structure
virtual screening
learning algorithm
deep learning
data sets
unsupervised learning