Earlier this year, BioSolveIT successfully completed a 3-year development project with Bayer CropScience (Monheim/Frankfurt, Germany). At the beginning of the project stood the challenge to somehow manage the massive amounts of data that come up in the course of virtual screening exercises. More precisely, in structure-based drug design there is an urgent need to be able to actually work with the data after it has been generated, as just 'creaming off the top' is obviously not a valid strategy.

From this project, which involved three people and an external collaborator, emerged the Docking Database (DDB), a tool to routinely generate and analyse docking data in a consistent manner. No more file handling, no more awk and grep to seek a particular data point, but instead the world of SQL at your fingertips to analyse the data in every conceivable way. The foundation is an Oracle® database, which allows for structural storage and efficient processing. The Seeker^TM is the graphical front end which enables the application of sophisticated filter functions, among other powerful features.

The scientists at BioSolveIT worked in close cooperation with the Scientific Computing group at Bayer and the result took shape as a first official release version which has now been in use for a while in Frankfurt. Bayer is planning on making the DDB its central platform for structure-based drug design. The company also quite recently acquired substantial computer resources. 'The DDB will be the ideal tool to cope with the amount of data that we generate in virtual screening', says Dr. Robert Klein, Head of Scientific Computing, 'FlexX is already an integral part of our structure-based design efforts, together with the DDB we expect to exploit the potential of these tools to an even greater extent'.

Dr. Christian Lemmen, CEO of BioSolveIT comments: 'We are extremely fond of our relationship with Bayer. It is a vital element of our strategy to partner with companies which complement our technological expertise'. Both groups anticipate continuing the development in a follow-up project. 'The foundation is laid for more effective data management in virtual screening. However, when you see what's possible with this approach, thousands of new ideas come to mind, the most significant of which will be covered in the DDB2 project', agrees Dr. Klein. We will report on DDB2 in one of the next issues of this newsletter.