The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study

The importance of good practices and false hits for QSAR-driven virtual screening real application: a SARS-CoV-2 main protease (Mpro) case study

Computer-Aided Drug Design (CADD) approaches, such as those employing quantitative structure-activity relationship (QSAR) methods, are known for their ability to uncover novel data from large databases. These approaches can help alleviate the lack of biological and chemical data, but some prediction...

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Bibliographic Details
Main Authors: Mateus Sá Magalhães Serafim, Simone Queiroz Pantaleão, Elany Barbosa da Silva, James H. McKerrow, Anthony J. O’Donoghue, Bruno Eduardo Fernandes Mota, Kathia Maria Honorio, Vinícius Gonçalves Maltarollo
Format: Article
Language:English
Published: Frontiers Media S.A. 2023-07-01
Series:Frontiers in Drug Discovery
Subjects:
enzymatic inhibition
HQSAR
Mpro
QSAR
SARS-CoV-2
Online Access:https://www.frontiersin.org/articles/10.3389/fddsv.2023.1237655/full

Internet

https://www.frontiersin.org/articles/10.3389/fddsv.2023.1237655/full

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