MGraphDTA: deep multiscale graph neural network for explainable drug–target binding affinity prediction

Author:

Yang Ziduo1,Zhong Weihe1,Zhao Lu12,Yu-Chian Chen Calvin134ORCID

Affiliation:

1. Artificial Intelligence Medical Center, School of Intelligent Systems Engineering, Sun Yat-sen University, Shenzhen, 510275, China

2. Department of Clinical Laboratory, The Sixth Affiliated Hospital, Sun Yat-sen University, Guangzhou, 510655, China

3. Department of Medical Research, China Medical University Hospital, Taichung, 40447, Taiwan

4. Department of Bioinformatics and Medical Engineering, Asia University, Taichung, 41354, Taiwan

Abstract

MGraphDTA is designed to capture the local and global structure of a compound simultaneously for drug–target affinity prediction and can provide explanations that are consistent with pharmacologists.

Funder

China Medical University Hospital

National Natural Science Foundation of China

Sun Yat-sen University

Guangzhou Municipal Science and Technology Project

Science, Technology and Innovation Commission of Shenzhen Municipality

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

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