FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction

• Published in: Briefings in bioinformatics Vol. 23; no. 6
• Main Authors: Cai, Hanxuan, Zhang, Huimin, Zhao, Duancheng, Wu, Jingxing, Wang, Ling
• Format: Journal Article
• Language: English
• Published: England 19.11.2022
• Subjects: Algorithms; Deep Learning; Drug Discovery - methods; Machine Learning; Neural Networks, Computer; graph attention networks; molecular representation; machine learning; artificial intelligence; drug design and discovery

Accurate prediction of molecular properties, such as physicochemical and bioactive properties, as well as ADME/T (absorption, distribution, metabolism, excretion and toxicity) properties, remains a fundamental challenge for molecular design, especially for drug design and discovery. In this study, w...