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Protein Ligand Docking in Drug Discovery

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Protein Modelling

Abstract

Molecular docking has become an increasingly important tool for structural biochemistry and drug discovery. In this review, we present a brief introduction of the main available molecular docking methods, with particular emphasis on the search algorithms and scoring functions. The relevant basic theories, including the most common methods are exposed in detail and their merits and field of applicability are discussed. Finally, the current challenges in the field of protein-ligand are dissected and discussed, trying to anticipate the next years in this exciting field of research.

Authors N.F. Brás, N.M.F.S.A. Cerqueira and S.F. Sousa contributed equally.

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Acknowledgments

This work has been funded by FEDER/COMPETE and Fundação para a Ciência e a Tecnologia through projects EXCL/QEQ-COM/0394/2012, EXPL/QEQ-COM/1125/2013 and PEst-C/EQB/LA0006/2011.

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  1. REQUIMTE, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre s/n, 4169-007, Porto, Portugal

    N. F. Brás, N. M. F. S. A. Cerqueira, S. F. Sousa, P. A. Fernandes & M. J. Ramos

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  1. N. F. Brás
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  2. N. M. F. S. A. Cerqueira
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  3. S. F. Sousa
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  1. Chemistry Department, Eotvos Lorand University, Budapest, Hungary

    Gábor Náray-Szabó

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Brás, N.F., Cerqueira, N.M.F.S.A., Sousa, S.F., Fernandes, P.A., Ramos, M.J. (2014). Protein Ligand Docking in Drug Discovery . In: Náray-Szabó, G. (eds) Protein Modelling. Springer, Cham. https://doi.org/10.1007/978-3-319-09976-7_11

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