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.
CITATION STYLE
Bitencourt-Ferreira, G., & de Azevedo, W. F. (2019). Molecular docking simulations with ArgusLab. In Methods in Molecular Biology (Vol. 2053, pp. 203–220). Humana Press Inc. https://doi.org/10.1007/978-1-4939-9752-7_13
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