Ligand Binding Prediction Using Protein Structure Graphs and Residual Graph Attention Networks

Ligand Binding Prediction Using Protein Structure Graphs and Residual Graph Attention Networks

Computational prediction of ligand–target interactions is a crucial part of modern drug discovery as it helps to bypass high costs and labor demands of in vitro and in vivo screening. As the wealth of bioactivity data accumulates, it provides opportunities for the development of deep learning (DL) m...

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Bibliographic Details
Main Authors: Mohit Pandey, Mariia Radaeva, Hazem Mslati, Olivia Garland, Michael Fernandez, Martin Ester, Artem Cherkasov
Format: Article
Language:English
Published: MDPI AG 2022-08-01
Series:Molecules
Subjects:
deep learning
drug–target interaction
graph attention network
computer-aided drug discovery
protein–ligand binding
virtual screening
Online Access:https://www.mdpi.com/1420-3049/27/16/5114

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https://www.mdpi.com/1420-3049/27/16/5114

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