OnionNet-2: a convolutional neural network model for predicting protein-ligand binding affinity based on residue-atom contacting shells

• Main Authors: Wang, Zechen, Zheng, Liangzhen, Liu, Yang, Qu, Yuanyuan, Li, Yong-Qiang, Zhao, Mingwen, Mu, Yuguang, Li, Weifeng
• Other Authors: School of Biological Sciences
• Format: Article
• Language: English
• Published: 2022
• Subjects: Science::Biological sciences; Protein-Ligand Binding; Deep Learning
• Online Access: https://hdl.handle.net/10356/154022
• Institution: Nanyang Technological University

One key task in virtual screening is to accurately predict the binding affinity (△G) of protein-ligand complexes. Recently, deep learning (DL) has significantly increased the predicting accuracy of scoring functions due to the extraordinary ability of DL to extract useful features from raw data. Nev...