Using Graph Cliques to Compute combined 2D & 3D Molecule similarity.
<p>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.</p>
<p>In graph theory, a <strong>clique </strong>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 maximum clique (or max clique) is a clique of the largest possible size in a given graph. This means that it is not contained within any larger clique. A maximal clique is unique in its neighborhood but might not be the largest in the overall graph. If you want to understand graph concepts there is nice channel at <a href="https://www.youtube.com/watch?v=nBrFC0STApo&ab_channel=WrathofMath" rel="noopener ugc nofollow" target="_blank">youtube</a>.</p>
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