OnionNet-2: A Convolutional Neural Network Model for Predicting Protein-Ligand Binding Affinity Based on Residue-Atom Contacting Shells

OnionNet-2: A Convolutional Neural Network Model for Predicting Protein-Ligand Binding Affinity Based on Residue-Atom Contacting Shells

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...

Full description

Bibliographic Details
Main Authors: Zechen Wang, Liangzhen Zheng, Yang Liu, Yuanyuan Qu, Yong-Qiang Li, Mingwen Zhao, Yuguang Mu , Weifeng Li 
Format: Article
Language:English
Published: Frontiers Media S.A. 2021-10-01
Series:Frontiers in Chemistry
Subjects:
protein-ligand binding
deep learning
onionnet
residue-atom distance
structure-based affinity prediction
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2021.753002/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2021.753002/full

Similar Items