The computer-aided prediction of protein-ligand complex conformations, i.e. docking a small ligand into the active site of a protein, is an important application in the early stages of the modern drug discovery process. For this problem a new approach called PLANTS (Protein-Ligand ANT System) is presented which is based on Ant Colony Optimization (ACO). Part of the work deals with the acceleration of this approach by moving the most time-consuming steps, the transformation of the protein and ligand structure and the evaluation of the objective function, to the GPU. The combined CPU-GPU approach is able to reach a speedup of 5 on average when comparing an optimized CPU-version (single core of a dual-core Pentium 4, 3 GHz) with the GPU-accelerated version (Nvidia Geforce 8800 GTX). Especially virtual screening applications, where the complex conformations of thousands to millions of ligands need to be predicted, can benefit from this speedup.

(Efficient Ant Colony Optimization Algorithms for Structure- and Ligand-Based Drug Design.  Oliver Korb, PhD thesis, University of Konstanz, 2008)