OLB-AC: toward optimizing ligand bioactivities through deep graph learning and activity cliffs

• Main Authors: Yin, Yueming, Hu, Haifeng, Yang, Jitao, Ye, Chun, Goh, Wilson Wen Bin, Kong, Adams Wai Kin, Wu, Jiansheng
• 其他作者: College of Computing and Data Science
• 格式: Article
• 語言: English
• 出版: 2024
• 主題: Computer and Information Science; Artificial neural network; Deep learning
• 在線閱讀: https://hdl.handle.net/10356/181726

Motivation: Deep graph learning (DGL) has been widely employed in the realm of ligand-based virtual screening. Within this field, a key hurdle is the existence of activity cliffs (ACs), where minor chemical alterations can lead to significant changes in bioactivity. In response, several DGL models h...