Bio- and chem-Informatics: Where do the twain meet?

CINF 56

N. Sukumar, nagams@rpi.edu1, Curt M. Breneman, brenec@rpi.edu2, Kristin P. Bennett, bennek@rpi.edu3, Charles Bergeron3, Theresa Hepburn2, C. Matthew Sundling, sundlm@rpi.edu4, Shekhar Garde, gardes@rpi.edu5, Rahul Godawat5, Ishita Manjrekar, manjri@rpi.edu5, Margaret McLellan2, and Mike Krein2. (1) Department of Chemistry and Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute / RECCR Center, 110 8th St., Troy, NY 12180-3590, (2) Department of Chemistry / RECCR Center, Rensselaer Polytechnic Institute, 110-8th Street, Center for Biotechnology and Interdisciplinary Studies, Troy, NY 12180, (3) Department of Mathematics, Rensselaer Polytechnic Institute, Amos Eaton Building, 110 8th St, Troy, NY 12180, (4) Department of Chemistry and Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, 110 8th Street, Troy, NY 12180-3590, (5) Department of Chemical and Biological Engineering, Rensselaer Polytechnic Institute, Ricketts Building, 110 8th St, Troy, NY 12180
With continuing advances in epigenetics, proteomics, interactomics, metabolomics and RNA interference, bioinformatic data is increasingly becoming 3-D (structure-based) rather than just linear (sequence-based). A unified approach to cheminformatics and bioinformatics can thus enable a rich cross-fertilization of computational methods developed independently in different disciplines. We have developed a gamut of new software tools (Dixel, Protein-Recon, QPEST) and descriptor families (sequence similarity kernels, hydration-based descriptors) at Rensselaer that present bioinformatics data in a format familiar to cheminformaticians and cheminformatics data in bioinformatics-like format. Some modeling applications such as prediction of binding affinities of T cell receptors to leukemia vaccine polypeptides, ranking of transcription factor binding sequences and identification of pyruvate kinase activators and inhibitors will be presented.
 

Cheminformatics Techniques in Bioinformatics: Related Applications
9:00 AM-11:50 AM, Wednesday, August 22, 2007 BCEC -- 252 A, Oral

Division of Chemical Information

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007