Drug Potency Prediction of SARS-CoV-2 Main Protease Inhibitors Based on a Graph Generative Model

Drug Potency Prediction of SARS-CoV-2 Main Protease Inhibitors Based on a Graph Generative Model

The prediction of a ligand potency to inhibit SARS-CoV-2 main protease (M-pro) would be a highly helpful addition to a virtual screening process. The most potent compounds might then be the focus of further efforts to experimentally validate their potency and improve them. A computational method to...

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Bibliographic Details
Main Authors: Sarah Fadlallah, Carme Julià, Santiago García-Vallvé, Gerard Pujadas, Francesc Serratosa
Format: Article
Language:English
Published: MDPI AG 2023-05-01
Series:International Journal of Molecular Sciences
Subjects:
virtual screening
graph autoencoders
graph regression
graph convolutional networks
neural networks
molecular descriptors
Online Access:https://www.mdpi.com/1422-0067/24/10/8779

Internet

https://www.mdpi.com/1422-0067/24/10/8779

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