Graph neural networks for automated de novo drug design

J Xiong, Z Xiong, K Chen, H Jiang, M Zheng - Drug discovery today, 2021 - Elsevier
Highlights•GNN has attracted wide attention from the field of designing drug molecules.•The
applications of GNN in molecule scoring, molecule generation and optimization, and …
被引用次数：142 相关文章

Graph neural networks for automated de novo drug design

J Xiong, Z Xiong, K Chen, H Jiang… - Drug discovery …, 2021 - pubmed.ncbi.nlm.nih.gov
The goal of de novo drug design is to create novel chemical entities with desired biological
activities and pharmacokinetics (PK) properties. Over recent years, with the development of …

Graph neural networks for automated de novo drug design.

J Xiong, Z Xiong, K Chen, H Jiang… - Drug Discovery Today, 2021 - europepmc.org
The goal of de novo drug design is to create novel chemical entities with desired biological
activities and pharmacokinetics (PK) properties. Over recent years, with the development of …