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Docking Screens for Drug Discovery pp 203–220Cite as

Molecular Docking Simulations with ArgusLab

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Part of the book series: Methods in Molecular Biology ((MIMB,volume 2053))

Abstract

Molecular docking is the major computational technique employed in the early stages of computer-aided drug discovery. The availability of free software to carry out docking simulations of protein-ligand systems has allowed for an increasing number of studies using this technique. Among the available free docking programs, we discuss the use of ArgusLab (http://www.arguslab.com/arguslab.com/ArgusLab.html) for protein-ligand docking simulation. This easy-to-use computational tool makes use of a genetic algorithm as a search algorithm and a fast scoring function that allows users with minimal experience in the simulations of protein-ligand simulations to carry out docking simulations. In this chapter, we present a detailed tutorial to perform docking simulations using ArgusLab.

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Acknowledgments

This work was supported by grants from CNPq (Brazil) (308883/2014-4). This study was financed in part by the Coordenação de Aperfeiçoamento de Pessoal de Nivel Superior—Brasil (CAPES)—Finance Code 001. GB-F acknowledges support from PUCRS/BPA fellowship. WFA is a senior researcher for CNPq (Brazil) (Process Numbers: 308883/2014-4 and 309029/2018-0).

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  1. Escola de Ciências da Saúde, Pontifícia Universidade Católica do Rio Grande do Sul—PUCRS, Porto Alegre, RS, Brazil

    Gabriela Bitencourt-Ferreira & Walter Filgueira de Azevedo Jr.

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  1. Gabriela Bitencourt-Ferreira
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  2. Walter Filgueira de Azevedo Jr.
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Correspondence to Walter Filgueira de Azevedo Jr. .

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  1. Escola de Ciências da Saúde, Pontifícia Universidade Católica do Rio Grande do Sul—PUCRS, Porto Alegre, Rio Grande do Sul, Brazil

    Walter Filgueira de Azevedo Jr.

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Bitencourt-Ferreira, G., de Azevedo, W.F. (2019). Molecular Docking Simulations with ArgusLab. In: de Azevedo Jr., W. (eds) Docking Screens for Drug Discovery. Methods in Molecular Biology, vol 2053. Humana, New York, NY. https://doi.org/10.1007/978-1-4939-9752-7_13

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  • DOI: https://doi.org/10.1007/978-1-4939-9752-7_13

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