Recent Developments in GNNs for Drug Discovery

It is well known that traditional drug discovery is costly, time-consuming, and with high failure rates [1]. To streamline the process of drug discovery and mitigate resource-intensive laboratory work, significant research has been dedicated to the development of computational methods. Existing literature provides some comprehensive reviews on deep learning approaches in drug discovery [2, 3, 4, 5]. In this review, we focus on the development and applications of Graph Neural Networks (GNNs) on three related areas of computational drug development, namely, Molecule Generation, Molecular Property Prediction, and Drug-Drug Interaction Prediction, which not only receive increasing attention but also show promising results. We will summarize some most recent developments in these research areas and focus on computational advances published since 2021.