Search

A primary role of computational science and supercomputing technology in pharmaceutical research is to expedite the discovery and development process using a balance of database applications, data generation applications, and data analysis and visualization applications. Data generation applications include familiar algorithms based on physical theory, such as molecular mechanics and quantum mechanics. The usefulness of computational chemistry to the pharmaceutical (and chemical) industry depends on its ability to provide knowledge about the structure and properties of substances and the transformations they undergo. The complexity of realistic model calculations and the time-critical nature of the results require high-performance computing to discover and test ideas for novel compounds that will be useful in therapeutic intervention. [ABSTRACT FROM AUTHOR]

The last two decades have seen the birth, emergence and acceptance of the field of computational drug design and discovery. In the early days of this period, computer-aided drug design was performed on mainframe or supercomputers by specialists. Modern-day workstations provide access to a large palette of powerful software tools to a wide audience of computational, medicinal and bioorganic chemists. In this paper we review the trends in computer hardware that have led to powerful computer systems, including the evolution of workstations from the microprocessors used in personal computers and the gradual development of workstation networks. We predict how advances in workstation technology will affect computational drug design and discovery in the future. We also outline some challenges that need to be faced to make workstation-based computational chemistry even more useful. [ABSTRACT FROM AUTHOR]