Virtual database screening is an increasingly important component of the computer-based search for lead compounds. There are basically two approaches to the general problem. Structure-based virtual screening requires knowledge of the three-dimensional structure of the active site of the target protein in order to prioritize compounds by there likelihood to bind to the protein. In similarity-based virtual screening, no information on the protein is used.

The famous docking software FlexX and the fuzzy similarity searches software Feature Trees have been developed at SCAI. This work is going back to projects of Thomas Lengauer (now MPI Saarbrücken) and Matthias Rarey (now ZBH Hamburg).

Within a master thesis the docking tools FlexX and AutoDock 3.05 were compared and their results combined. For more Information see: AutoxX

In the WISDOM-Project we worked on the deployment of a Grid-based high throughput virtual screening platform in the perspective of in silico drug discovery for neglected diseases. The goal of this application was to demonstrate the relevance and the impact of the Grid approach to address Drug Discovery for neglected diseases. It starts by addressing massive in silico docking which is a computational intensive task.