Abstract
Docking of small ligand molecules in protein active sites is a very important and challenging problem in the structure-based drug design field. In this work we propose a Differential Evolution algorithm in conjunction with a multi-solution strategy for the flexible ligand docking problem. The proposed algorithm is evaluated on five highly flexible HIV-1 protease ligands, with known three-dimensional structures, having up to 19 conformational degrees of freedom. The docking results and comparison with classic Differential Evolution algorithm indicate that the incorporation of a multi-solution strategy in Differential Evolution algorithms is very promising and can significantly improve molecular docking accuracy.
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de Magalhães, C.S., dos S. Barbosa, C.H., Almeida, D.M., Dardenne, L.E. (2012). Improving Differential Evolution Accuracy for Flexible Ligand Docking Using a Multi-solution Strategy. In: Yin, H., Costa, J.A.F., Barreto, G. (eds) Intelligent Data Engineering and Automated Learning - IDEAL 2012. IDEAL 2012. Lecture Notes in Computer Science, vol 7435. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-32639-4_82
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DOI: https://doi.org/10.1007/978-3-642-32639-4_82
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