Large scale virtual high throughput screening (vHTS) on an optical high speed testbed

The over growing burden of antimalarial drug resistance places much emphasis on the immediate development of new antimalarial drugs. Malaria is a dreadful disease and the risk continues to the global health as the resistance develops more quickly than the development of new drugs. To combat Malaria, a large scale virtual high throughput screening activity was conducted using new potential drug targets. Triosphosphate isomerase and Enoyl-acyl carrier protein reductase were selected as novel drug targets. These enzymes play a very significant role in the life cycle of the malarial parasite. Compound libraries containing hundreds of thousands of small molecules were designed using similarity measures for the in silico virtual screening by molecular docking using two different docking algorithms; FlexX and AutoDock. To meet the computational demands and to speed up the discovery process, large scale virtual screening was deployed on a Grid infrastructure using the UNICORE middleware. The relevance of the Grid services in the drug discovery program is demonstrated in this project. New candidate compounds for the selected malarial targets were identified and recommended for further optimization and biological analysis.