Parallel multi-objective algorithms for the molecular docking problem

Jean-Charles Boisson 1, 2, * Laetitia Jourdan 1, 2, 3 El-Ghazali Talbi 1, 2 Dragos Horvath 4
* Auteur correspondant
1 LIFL - Laboratoire d'Informatique Fondamentale de Lille
2 DOLPHIN - Parallel Cooperative Multi-criteria Optimization
LIFL - Laboratoire d'Informatique Fondamentale de Lille, Inria Lille - Nord Europe
3 University of Exeter
4 UGSF - Unité de Glycobiologie Structurale et Fonctionnelle - UMR 8576
Abstract : Molecular docking is an essential tool for drug design. It helps the scientist to rapidly know if two molecules, respectively called ligand and receptor, can be combined together to obtain a stable complex. We propose a new multi-objective model combining an energy term and a surface term to gain such complexes. The aim of our model is to provide complexes with a low energy and low surface. This model has been validated with two multi-objective genetic algorithms on instances from the literature dedicated to the docking benchmarking.
Keywords : molecular docking multi-objective modelling NSGA-II IBEA parallel algorithms
Type de document :
Communication dans un congrès
Computational Intelligence in Bioinformatics and Bioengineering (CIBCB08), Sep 2008, Sun Valley, United States. 2008
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https://hal.inria.fr/inria-00336578
Contributeur : Jean-Charles Boisson <>
Soumis le : mardi 4 novembre 2008 - 15:11:01
Dernière modification le : mardi 3 juillet 2018 - 11:24:44
Document(s) archivé(s) le : mardi 28 juin 2011 - 17:36:19

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  • HAL Id : inria-00336578, version 1
  • ARXIV : 0811.0514

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Jean-Charles Boisson, Laetitia Jourdan, El-Ghazali Talbi, Dragos Horvath. Parallel multi-objective algorithms for the molecular docking problem. Computational Intelligence in Bioinformatics and Bioengineering (CIBCB08), Sep 2008, Sun Valley, United States. 2008. 〈inria-00336578〉

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