Consensus Analyses in Molecular Docking Studies Applied to Medicinal Chemistry

Author(s): Mayara dos Santos Maia, Gabriela Cristina Soares Rodrigues, Andreza Barbosa Silva Cavalcanti, Luciana Scotti, Marcus Tullius Scotti*

Journal Name: Mini-Reviews in Medicinal Chemistry

Volume 20 , Issue 14 , 2020

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Graphical Abstract:


Abstract:

The increasing number of computational studies in medicinal chemistry involving molecular docking has put the technique forward as promising in Computer-Aided Drug Design. Considering the main method in the virtual screening based on the structure, consensus analysis of docking has been applied in several studies to overcome limitations of algorithms of different programs and mainly to increase the reliability of the results and reduce the number of false positives. However, some consensus scoring strategies are difficult to apply and, in some cases, are not reliable due to the small number of datasets tested. Thus, for such a methodology to be successful, it is necessary to understand why, when and how to use consensus docking. Therefore, the present study aims to present different approaches to docking consensus, applications, and several scoring strategies that have been successful and can be applied in future studies.

Keywords: Molecular docking, consensus analysis, medicinal chemistry, virtual screening, consensus scoring strategies, statistical models.

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VOLUME: 20
ISSUE: 14
Year: 2020
Published on: 01 September, 2020
Page: [1322 - 1340]
Pages: 19
DOI: 10.2174/1389557520666200204121129
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