Using Graph Cliques to Compute combined 2D & 3D Molecule similarity.

Many molecular hunters prefer ligand based similarity searching methods as a virtual screening tool , to identify those structures that are most likely to bind to a drug target, typically a protein receptor or enzyme or search for similar structures by pharmacophoric properties , 3D shape , scaffolds or in context of graphs similar graphs.

In graph theory, a clique is a subset of vertices that form a complete subgraph, meaning that every pair of distinct vertices in the clique is adjacent (connected by an edge). A…