Metacomputing in practice: a distributed compute server for pharmaceuticalindustry

We describe a distributed high-performance compute server that has been imp lemented for running compute-intensive applications on a mixture of HPC sys tems interconnected by Inter-and Intranet. With a practical industrial back ground, our work focusses on high availability, efficient job load balancin g, security, and the easy integration of HPC computing into the daily work- flow at pharmaceutical companies. The work was done in the course of the ESPRIT project PHASE A Distributed P harmaceutical Application Server The client software is implemented in Java . All results are displayed in a web browser and can be forwarded to the ne xt stage of applications used in the drug design cycle. The server software handles the job load balancing between the participating HPC nodes and is capable of managing multi-site applications. Our environment currently supports four key applications that are used in r ational drug design and drug target identification. They range from the aut omatic functional annotation of protein sequences to three- dimensional pro tein structure prediction tools and protein comparison applications. (C) 19 99 Elsevier Science. B.V. All rights reserved.