Abstract: The present invention provides a novel homology three-dimensional structure of Glycogen Synthase Kinase 3-Alpha (GSK3-Alpha) or a variant thereof for screening, designing and/or synthesizing a modulator that modulates the activity of GSK3-Alpha and method of generating said three dimensional structure thereof. The three-dimensional structure of GSK3-Alpha is defined by at least a portion of structural co-ordinates of Table 1. Further, the present invention provides a computer assisted system for generating said three-dimensional structure of GSK3-Alpha or a variant thereof. Further, the present invention relates to a method of screening, designing and/or synthesizing a modulator for modulating the activity of GSK3-? or a variant thereof.

Abstract: The invention relates to a method of clustering a set of proteins based on the sequence similarities of functional domain(s) such as pocket(s), functional site(s), allosteric site(s), and active site(s). The functional domain(s) of a protein sequence are identified based on the three-dimensional structure of the protein. Proteins are clustered based on the sequence similarity of the amino acid residues of the functional domain(s) and represented as a dendrogram. Proteins in a particular cluster show similar interaction patterns with specific drugs. Methods for identifying modulators for drug discovery based on the similarities of the functional domain(s) are provided.