Abstract
The prediction of the complex structure of a small ligand with a protein, the so-called protein–ligand docking problem, is a central part of the rational drug design process. For this purpose, we introduce the docking algorithm PLANTS (Protein–Ligand ANT System), which is based on ant colony optimization, one of the most successful swarm intelligence techniques. We study the effectiveness of PLANTS for several parameter settings and present a direct comparison of PLANTS’s performance to a state-of-the-art program called GOLD, which is based on a genetic algorithm and frequently used in the pharmaceutical industry for this task. Last but not least, we also show that PLANTS can make effective use of protein flexibility giving example results on cross-docking and virtual screening experiments for protein kinase A.
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This article is based on a paper that won the best paper award at ANTS 2006, the 5th International Workshop on Ant Colony Optimization and Swarm Intelligence held in Brussels, Belgium, 2006. This article includes new types of experiments and also the possibility of considering flexibility of protein side-chains.
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Korb, O., Stützle, T. & Exner, T.E. An ant colony optimization approach to flexible protein–ligand docking. Swarm Intell 1, 115–134 (2007). https://doi.org/10.1007/s11721-007-0006-9
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DOI: https://doi.org/10.1007/s11721-007-0006-9