GPU-Accelerated High-Accuracy Molecular Docking using Guided Differential Evolution

Abstract

The objective in molecular docking is to determine the best binding mode of two molecules in silico. A common application of molecular docking is in drug discovery where a large number of ligands are docked against a protein to identify potential drug candidates. This is a computationally intensive problem especially if flexibility of the molecules are… (More)

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@inproceedings{Simonsen2011GPUAcceleratedHM, title={GPU-Accelerated High-Accuracy Molecular Docking using Guided Differential Evolution}, author={Martin Simonsen and Christian N. S. Pedersen and Mikael H. Christensen and Ren{\'e} Thomsen}, year={2011} }