Schering AG has an expert team of application scientists in the field of virtual screening and is keen to enhance its software base for this purpose. BioSolveIT GmbH has several years of experience in the development and implementation of such software, hence both partners complement each other excellently. BioSolveIT is interested in improvements and an in-depth evaluation and validation of novel docking procedures capable of handling flexibility in active sites. Schering will be able to access the software at an early stage of its development and bring in their own ideas for the further development of the package. Dr. Christian Lemmen from BioSolveIT, "We are extremely pleased to be able to work together with Schering on this venture. Not only are the extensions scientifically challenging and have a high potential to be especially beneficial in a multitude of applications, but it also allows our partner to implement the developments in actual applications - science meets reality, some would possibly say."

The goal of the work is to implement additional filters for the docking program FlexE and further extension modules. The filters will be applied during the incremental build up and disregard un-favored placements in an early stage. The first filter utilizes externally determined fields (e.g. GRID energies, X-Plor densities or DrugScore hotspots). The second filter is based on so-called user defined pharmacophore constraints, i.e. spatial and interaction constraints for the placements. Such constraints can already be used with FlexX-Pharm. The aim of this work is to make the current constraint handling available for FlexE. The impact of these new filters will be fewer and more reliable docking solutions.
Dr. Nikolaus Heinrich from Schering, "We are addressing important problems in the virtual screening arena. A solution will most likely help us in a couple of application cases. It is very helpful to be able to partner with the creators of one of our favored software tools to custom-develop critical extensions."

Both parties are interested in continuing the cooperation after finishing this particular project, to further investigate the integration of field based filters and seek for other extensions to overcome the bottlenecks in structure-based design.

For more information about Schering AG (NYSE: SHR, FSE: SCH) please visit their website www.schering.de.