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Bioinformatics 2005 21(Suppl 1):i258-i265; doi:10.1093/bioinformatics/bti1039
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© The Author 2005. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions{at}oupjournals.org

Prediction of active sites for protein structures from computed chemical properties

Jaeju Ko 1, Leonel F. Murga 2, Ying Wei 2 and Mary Jo Ondrechen 2,*

1Department of Chemistry, Indiana University of Pennsylvania 975 Oakland Avenue, Indiana, PA 15705 USA
2Department of Chemistry and Chemical Biology and Institute for Complex Scientific Software, Northeastern University Boston, MA 02115, USA

*To whom correspondence should be addressed.

Motivation: Identification of functional information for a protein from its three-dimensional (3D) structure is a major challenge in genomics. The power of theoretical microscopic titration curves (THEMATICS), when coupled with a statistical analysis, provides a method for high-throughput screening for identification of catalytic sites and binding sites with high accuracy and precision. The method requires only the 3D structure of the query protein as input, but it performs as well as other methods that depend on sequence alignments and structural similarities.

Contact: m.ondrechen{at}neu.edu

Received on January 15, 2005; accepted on March 27, 2005

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