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Variable Genetic Operator Search for the Molecular Docking Problem

Salma Mesmoudi 1 Jorge Tavares 2 Laetitia Jourdan 3 El-Ghazali Talbi 3 
LIP6 - Laboratoire d'Informatique de Paris 6
3 DOLPHIN - Parallel Cooperative Multi-criteria Optimization
LIFL - Laboratoire d'Informatique Fondamentale de Lille, Inria Lille - Nord Europe
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.
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Contributor : Laetitia JOURDAN Connect in order to contact the contributor
Submitted on : Friday, October 1, 2010 - 11:29:48 AM
Last modification on : Friday, January 21, 2022 - 4:13:19 AM

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Salma Mesmoudi, Jorge Tavares, Laetitia Jourdan, El-Ghazali Talbi. Variable Genetic Operator Search for the Molecular Docking Problem. EvoBIO 2010 - 8th European Conference on Evolutionary Computation, Machine Learning and Data Mining in Bioinformatics, Apr 2010, Istanbul, Turkey. pp.1-12, ⟨10.1007/978-3-642-12211-8_1⟩. ⟨inria-00522636⟩



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