The virtual laboratory: A toolset for utilising the world-wide grid to design drugs

Abstract

Computational Grids [1] enable the sharing, selection and aggregation of distributed resources across multiple organizations for solving large-scale computational and data intensive problems. Molecular modeling for drug design is one of the scientific applications that can benefit from the availability of a large computational capability. Drug discovery is an extended process that can take as many as 15 years from the first compound synthesis in the laboratory until the therapeutic agent, or drug, is brought to market [6]. Reducing the research timeline in the discovery stage is a key priority for pharmaceutical companies worldwide. Many such companies are trying to achieve this goal through..