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Parallel multi-objective algorithms for the molecular docking problem

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.
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Contributor : Jean-Charles Boisson <>
Submitted on : Tuesday, November 4, 2008 - 3:11:01 PM
Last modification on : Monday, December 14, 2020 - 4:30:29 PM
Long-term archiving on: : Tuesday, June 28, 2011 - 5:36:19 PM


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


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. ⟨inria-00336578⟩



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