What is MCS ?

The Maximum Common Substructure/Subgraph (MCS) is the most popopular concept for generating a one-to-one atom correspondence between two molecules. A common substructure is defined as a substructure present in two molecules with the same atom types and bond connection. The MCS are defined as the common substructures with the largest number of atoms or bonds. Various types of MCS with different restraints have been proposed so far. Among them, we will explain Connected MCS and Topologically disconnected MCS, and the related concepts, isomorphic structure and substructure.

LastModified: Feb 28, 2013