The rapid identification of novel therapeutic agents for specific disease states is potentially the greatest step forward in health care that will occur in the 21st century. This potential is largely predicated by the availability of the human genome, along with the genomes of other organisms, including pathogenic species. The fields of genomics and proteomics will allow for this information to be used to identify novel molecular targets for the treatment of a wide variety of disease states.

Fueling this process are developments in the biological, chemical and physical sciences. Advances in biochemistry, cell biology and molecular biology facilitate the identification of novel biological target molecules, and, importantly, the means to experimentally measure the activity of those target molecules. Advances in structural biology have allowed for the determination of the 3-dimensional (3D) structures of biological target molecules via the techniques of nuclear magnetic resonance (NMR),X-ray crystallography and Cryogenic electron microscopy with over 180,000 3D structures currently available in the Protein Data Bank. In addition, advances in computational prediction of protein 3D structures offers access to structural information on a much wider range of proteins.

Computer-aided drug design (CADD) approaches can use the information in the 3D structures of biological target molecules to identify chemicals with a high potential for binding to the biological target molecules. These chemicals may then be obtained and experimentally assayed to select those with the desired biological activity. The selected compounds are referred to as lead compounds and may then be subjected to additional structural optimization via structural biology, CADD and novel organic synthetic methods to obtain compounds with improved activities. Both the lead compounds and their optimized analogs represent chemical entities with a high probability of being developed into therapeutic agents and, therefore, are of great interest to pharmaceutical companies.

The University of Maryland, Baltimore, including the School of Pharmacy, contains a collection of scientists of varied backgrounds, including computational chemistry, structural biology, biochemistry, molecular biology and cellular biology, that, in combination, represent the expertise required for CADD based studies. The CADD Center provides collaborative opportunities for biologists to apply CADD approaches to their research programs. These efforts focus on:

1. the identification of chemical compounds with the desired biological activity
2. structural optimization of the identified compounds to enhance their desired biological activity

Chemical compounds created from these steps will have the potential to be developed into research tools and/or therapeutic agents. Successful outcomes of this approach will include publication in scholarly journals and patent submissions on the biologically active compounds, laying the foundation for external funding via federal, private or industrial sources.