Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics.

Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics.

The development of new drugs is a very complex and time-consuming process, and for this reason, researchers have been resorting heavily to drug repurposing techniques as an alternative for the treatment of various diseases. This approach is especially interesting when it comes to emerging diseases w...

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Bibliographic Details
Main Authors: Isabela de Souza Gomes, Charles Abreu Santana, Leandro Soriano Marcolino, Leonardo Henrique França de Lima, Raquel Cardoso de Melo-Minardi, Roberto Sousa Dias, Sérgio Oliveira de Paula, Sabrina de Azevedo Silveira
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2022-01-01
Series:PLoS ONE
Online Access:https://doi.org/10.1371/journal.pone.0267471

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https://doi.org/10.1371/journal.pone.0267471

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