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Molecular simulation methods in drug discovery: a prospective outlook

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Abstract

Over the last decades, molecular simulations have spread through the drug discovery arena. This trend is expected to continue in the foreseeable future thanks to increased performance and the positive impact they can exert on productivity. In this article we highlight three aspects of molecular modelling for which we expect significant improvements over the next 25 years. Increased computational resources, faster algorithms and novel methods to sample rare events will provide a better handle on target flexibility and its relation with ligand binding. More accurate target druggability predictions will improve the success, but also broaden the scope of target-based drug discovery strategies. Finally, the use of higher levels of theory will increase the accuracy of protein–ligand binding affinity predictions, resulting in better hit identification success rates as well as more efficient lead optimization processes.

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Acknowledgments

This work was supported by the Spanish Ministerio de Innovación y Ciencia (SAF2008-05595, SAF2009-08811) and the Generalitat de Catalunya (2009-SGR00298).

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Authors and Affiliations

  1. Departament de Fisicoquímica and Institut de Biomedicina (IBUB), Facultat de Farmàcia, Universitat de Barcelona, Av. Diagonal 643, 08028, Barcelona, Spain

    Xavier Barril & F. Javier Luque

  2. Catalan Institution for Research and Advanced Studies (ICREA), Passeig Lluís Companys 23, 08010, Barcelona, Spain

    Xavier Barril

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  1. Xavier Barril
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  2. F. Javier Luque
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Correspondence to F. Javier Luque.

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Barril, X., Javier Luque, F. Molecular simulation methods in drug discovery: a prospective outlook. J Comput Aided Mol Des 26, 81–86 (2012). https://doi.org/10.1007/s10822-011-9506-1

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  • DOI: https://doi.org/10.1007/s10822-011-9506-1

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