Graph representation is used for the protein-ligand interfacial atoms in native complexes, and subgraph mining is employed to extract patterns of atomic interaction. These are then used to score docked protein-ligand complexes to identify the correct binding mode. The uniqueness of this method is that it takes into account the ‘multi-body’ interaction effect, thus improves accuracy over current methods which use the summation of pair-wise interactions.

Native X-ray crystal structures (in green and blue) where interfacial atoms are connected by red lines is used to extract frequent patterns of interaction which can then be used in scoring docked protein-ligand complex.



The program is an Open Source software that is available at no charge. It is supplied as is, without warranty, and may be freely used and distributed under the terms of the GNU General Public License (GPL).

To download the program, which runs under Linux (64-bit), follow this link: MBI-SCORE-WORK.tar.gz