Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease M<sup>pro</sup>

Re-Exploring the Ability of Common Docking Programs to Correctly Reproduce the Binding Modes of Non-Covalent Inhibitors of SARS-CoV-2 Protease M<sup>pro</sup>

In the latest few decades, molecular docking has imposed itself as one of the most used approaches for computational drug discovery. Several docking benchmarks have been published, comparing the performance of different algorithms in respect to a molecular target of interest, usually evaluating thei...

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Bibliographic Details
Main Authors: Davide Bassani, Matteo Pavan, Giovanni Bolcato, Mattia Sturlese, Stefano Moro
Format: Article
Language:English
Published: MDPI AG 2022-01-01
Series:Pharmaceuticals
Subjects:
molecular docking
molecular dynamics
SARS-CoV-2
main protease, M<sup>pro</sup>
docking benchmark
Online Access:https://www.mdpi.com/1424-8247/15/2/180

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