Targeting proteins speeds development of new drugs

San Diego, 06 November 97 Structural Bioinformatics (SBI) has installed an IBM RS/6000 SP to run powerful computer simulation programs that help speed the development of new and more effective drugs. This private company, based in San Diego, is concentrating its calculations on the structure of human proteins in order to design molecules which positively affect the proteins, a key starting point for projects focusing on drug design.

SBI works in conjunction with pharmaceutical companies to discover new disease-fighting drugs through computer simulation, including work with cancer, heart disease and hepatitis. SBI will use the RS/6000 SP to calculate the minute surface characteristics of human proteins. This information is then used to design biologically useful molecules to affect those proteins.

The IBM RS/6000 SP used by SBI is capable of processing 16 proteins at a time. It gives SBI a 10-fold increase over their earlier modelling speeds. This speed will be necessary as the human genome project discovers the code of more than 100.000 genes over the next few years, each able to create a different protein structure.

In recent years, medical science has made great headway in sequencing human DNA code. But DNA itself isn't directly involved in disease treatment. Rather, DNA codes cause the body to create specific proteins, and it is those proteins that are the direct target for effective drug treatments. By taking the amino acid sequences derived from genetic code, calculating protein shapes, surface characteristics, and the likely mobility of the protein, SBI helps drug developers understand how to synthesise compounds that will block or activate the proteins.

Structural Bioinformatics, a private company based in San Diego, has developed an accelerated structure-based lead discovery pathway to generate small-molecule lead compounds for important disease genes and other pharmaceutically interesting targets. The pathway relies on SBI's extensive protein structural information database that is tightly integrated with a proprietary set of computational tools. The resulting operating system permits the identification and dynamic structural analysis of relevant sites on protein drug targets and the direct use of this information in a variety of structure-based drug design and virtual screening applications.

You can find more news about the research and calculating activities as well as the protein targeting on the Structural Bioinformatics web site.

Sandra Wermer