Application of variational graph encoders as an effective generalist algorithm in computer-aided drug design

• Main Authors: Lam, Hilbert Yuen In, Pincket, Robbe, Han, Hao, Ong, Xing Er, Wang, Zechen, Hinks, Jamie, Wei, Yanjie, Li, Weifeng, Zheng, Liangzhen, Mu, Yuguang
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2023
• Subjects: Science::Biological sciences; Prediction; Database
• Online Access: https://hdl.handle.net/10356/171414
• Institution: Nanyang Technological University

Although there has been considerable progress in molecular property prediction in computer-aided drug design, there is a critical need to have fast and accurate models. Many of the currently available methods are mostly specialize in predicting specific properties, leading to the use of many models...