Variable genetic operator search for the molecular docking problem

Authors:
Salma Mesmoudi;Jorge Tavares;Laetitia Jourdan;El-Ghazali Talbi
Affiliations:
Laboratoire d’Informatique de Paris 6, Paris, France;CISUC, Informatics Engineering Department, University of Coimbra, Coimbra, Portugal;INRIA Lille - Nord Europe Research Centre, Villeneuve d’Ascq, France;INRIA Lille - Nord Europe Research Centre, Villeneuve d’Ascq, France
Venue:
EvoBIO'10 Proceedings of the 8th European conference on Evolutionary Computation, Machine Learning and Data Mining in Bioinformatics
Year:
2010

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Abstract

The aim of this work is to present a new hybrid algorithm for the Molecular Docking problem: Variable Genetic Operator Search (VGOS). The proposed method combines an Evolutionary Algorithm with Variable Neighborhood Search. Experimental results show that the algorithm is able to achieve good results, in terms of energy optimization and RMSD values for several molecules when compared with previous approaches. In addition, when hybridized with the L-BFGS local search method it attains very competitive results.