Caduceus is one of Australia’s fastest IT weapons for fighting disease. It is dedicated to the design and evaluation of new drugs, replacing labour intensive laboratory testing. It comprises a Beowulf cluster of 64 AMD (Advanced Micro Devices) Athlon processors, and can screen over 10,000 candidate drug molecules per day.
Caduceus, located at CSIRO (Commonwealth Scientific and Industrial Research Organisation) in Parkville, is a purpose-built computer dedicated to the design of new drugs thanks to a joint venture between AMD and the Cooperative Research Centre for Cellular Growth Factors (CRCCGF). It is one of the world’s fastest high-performance computers achieving a high speed of over 265 Gflops, which means it can complete over 256 billion calculations a second. This makes it comparable to the peak performance of Australia’s fastest commercially available supercomputers, and at a fraction of the cost. Caduceus comprises a Beowulf cluster of 64 nodes, where each node is a 1GHz AMD Athlon processor, connected by a communication network linked by specialized TurboLinux software.
The CSIRO has a laboratory dedicated to the growth of vast quantities of cells for the explicit use of extracting proteins, from which crystals of identical units of protein are created. These proteins are x-rayed to determine their atomic structure, allowing Caduceus to compare the image of a particular protein’s atomic structure with stored images of drug compounds. The objective is to find one that binds effectively to the protein to inhibit its activity. The screening process involves matching the shape and chemical characteristics of the compounds/chemicals with the known structures of target sites on proteins involved in disease processes, with the aim of identifying drugs that can inactivate the proteins and interrupt the progress of a disease. Initially, Caduceus’ main focus will be to identify potential drugs for the treatment of certain cancers and inflammatory diseases.
Caduceus has the potential to accelerate the development of new therapeutics against a whole range of human diseases, using advances in structural biology and computer science to design drugs by means of computer-aided or in silico methods.