Prediction of active sites for protein structures from computed chemical properties

Abstract

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.