Aventis Pharma Deutschland GmbH and BioSolveIT are continuing to build upon their already successfully established partnership on virtual screening, by entering into an extended collaboration for the coming two years. The collaboration was initiated in 2002 with a focus on ligand-based design techniques for virtual screening extending BioSolveIT's FTrees descriptor. Now, the scope is broadened to develop BioSolveIT's Docking Database (DDB) technology for further improvement of structure-based virtual screening approaches, extending beyond the focus so far placed upon HTS data analysis.

The initial collaboration focused on ligand-based virtual screening as a key methodology for lead identification. BioSolveIT and Aventis improved upon the Feature Tree descriptor for virtual screening purposes. In addition, this descriptor was extended by BioSolveIT to analyze SAR information and to cluster compounds by various techniques. This allows for early identification of commonalities between different chemical structures interesting for the analysis of high throughput screening data. "We were able to identify interesting new chemical classes in several projects with the FTrees technology", says Karl-Heinz Baringhaus, Head of Computational Chemistry.

In the continuation project the focus extends to improvements in structure-based virtual screening. BioSolveIT contributes its DDB technology for the analysis of docking results. The goal is to support efficient selection of lead candidates for biological testing. The results of an evaluation carried out by Aventis are the core for the further development. Both parties to this collaboration will profit from their extensive joint knowledge base in virtual screening and applying the developments throughout the project. Aventis contributes its knowledge and experience in docking and scoring including the use of appropriate tailor-made scoring functions. On the other hand, BioSolveIT adds its algorithmic and chemoinformatic expertise.

The virtual screening software suite offered by BioSolveIT forms the backbone of the modelling tools used by Aventis in this collaboration. Aventis experts are able to better understand molecular structures, docking possibilities and provide their research scientists with vital information on route to better and more efficient drug discovery. Dr. Christian Lemmen, CEO of BioSolveIT states, "Our primary aim is to develop more powerful methodology for discovering lead structures in the often quoted 'haystack of data'. And one way in which we are certain to greatly facilitate this is by perfecting our docking database, which supports the modeler in handling, evaluating and analyzing structure-based virtual screening results."