Glen E. Kellogg

Virginia Biotech Research Park, Room 212   Virginia Commonwealth University   800 E. Leigh St.   Richmond, VA 23298-0540	Tel: 804-828-6452 Fax: 804-828-7625 E-mail: gekellog@vcu.edu
Web: www.phc.vcu.edu/Faculty/Kellogg.html
Research: Computational modeling of small molecules and protein

BBSI project: If you think of a protein or polynucleotide (DNA or RNA) as a "lock," then the goal in drug discovery, and particularly computational drug discovery, is to find the best "key" for it — can you find the key?

In recent years, with the explosion in availability of data on biological macromolecules, e.g., from the genome project and other experiments, and with the Moore's Law increase in cost-effective computing, computational techniques for predicting structure and discovering new drugs have become preeminent. If you think of a protein or polynucleotide (DNA or RNA) as a "lock," then the goal in drug discovery, and particularly computational drug discovery, is to find the best "key" for it. You can probably think of several ways to do this, but keep in mind that not only does the key have to fit size-wise in the lock, it has to also have complementary properties, be reasonably specific for that lock, be stable in the environment, and have a number of other properties that can transform a key into a drug. In the picture below a ligand (L) key is bound in a receptor (R) lock with a number of specific interactions. This is very complicated! Our group invents, develops and applies new tools to therapeutically important biomolecules in search of new treatments.

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