Pharmaceutical bioinformatics

Bioinformatics and structure- aided drug design are really part of the same continuum. Bioinformatics offers a means to get to a structure through sequence; while structure- aided drug design offers a means to get to a drug through structure. We plan to combine innovative computational techniques with biochemical and structural expertise to bring bioinformatics and structure- aided drug design even closer together. In particular, we intend to blend computational chemistry with computational biology to create software that will aid protein chemists in understanding, evaluating and predicting the structure, function and activity of medically and industrially important proteins. My laboratory is currently involved in three "bioinformatics" projects. These include: (1) the development of novel methods to identify remote sequence/ structure relationships; (2) the creation of a compact, relational database with advanced bioinformatics functionality; and (3) the development of novel methods for predicting and evaluating protein secondary and tertiary structure.