Abstract
A central part of the rational drug development process is the prediction of the complex structure of a small ligand with a protein, the so-called protein-ligand docking problem, used in virtual screening of large databases and lead optimization. In the work presented here, we introduce a new docking algorithm called PLANTS (Protein-Ligand ANTSystem), which is based on ant colony optimization. An artificial ant colony is employed to find a minimum energy conformation of the ligand in the protein’s binding site. We present the effectiveness of PLANTS for several parameter settings as well as a direct comparison to a state-of-the-art program called GOLD, which is based on a genetic algorithm. Last but not least, results for a virtual screening on the protein target factor Xa are presented.
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Korb, O., Stützle, T., Exner, T.E. (2006). PLANTS: Application of Ant Colony Optimization to Structure-Based Drug Design. In: Dorigo, M., Gambardella, L.M., Birattari, M., Martinoli, A., Poli, R., Stützle, T. (eds) Ant Colony Optimization and Swarm Intelligence. ANTS 2006. Lecture Notes in Computer Science, vol 4150. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11839088_22
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DOI: https://doi.org/10.1007/11839088_22
Publisher Name: Springer, Berlin, Heidelberg
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