Comparison of RSH with shape signatures and MACT technique for shape analysis of HIV-1 protein

A comparative analysis of three important shape analysis techniques viz. real spherical harmonic (RSH) coefficient, shape signatures based on ray-tracing, and multi-resolution attributed contour tree (MACT) is performed to understand their strengths and weaknesses in terms of their shape description power and computational ability. The analysis is performed on anti-HIV ligands extracted from NCI database and the binding pockets of the HIV-1 protease proteins extracted from PDB. The results demonstrate that the RSH technique is more sensitive to capture the detailed shape changes of the ligand molecules and protein binding pockets over the other two techniques.