BioSolveIT and Boehringer Ingelheim Pharma GmbH & Co. KG (Biberach an der Riss, Germany) recently agreed on a development project for improved software for high-throughput structure-based design. With ever increasing amounts of compounds available to the medicinal chemist, a challenge to be addressed is the rapid reduction of virtual repositories to manageable-size libraries for consideration in the drug design process.

During the project, FlexX-Scan will be developed. It addresses the challenge above by increasing the performance of FlexX - widely considered as one of the fastest while accurate docking methods - by about another order of magnitude. Together with powerful computer facilities available at Boehringer Ingelheim (recently stocked up to ~450 CPUs) it is expected that a million compounds can be virtually screened within a few hours. A recently completed pilot study supports the expectation that even more expedient calculations may be expected with growing virtual repositories.

BioSolveIT and Boehringer Ingelheim have a special relationship that goes way back. Already in 1997 the pharma company collaborated with the scientific institution GMD (which BioSolveIT spun off of) and after BioSolveIT was founded, both companies worked together in a series of successful projects. "FlexX was always an integral part of our structure-based design efforts", says Dr. Herbert Köppen, head of the computational chemistry group of Boehringer Ingelheim, "our projects with BioSolveIT gave us early access to a series of significant improvements, required to have the most cutting-edge technology available to our research projects. With the current software improvement we expect another leap ahead".

"We are quite proud of our track record of successful projects with Boehringer Ingelheim", comments Dr. Christian Lemmen, CEO of BioSolveIT, "for our strategy of collaborative development projects designed to address the most pressing needs in pharma research, Boehringer Ingelheim is an ideal partner to define those needs and constantly challenge our scientists to improve by providing the reality check of the developed technology". After completion of the pilot study both partners are confident to be able to address the high-throughput structure-based design challenge. We will report on FlexX-Scan in one of the next issues of this newsletter.