Maximal Common Substructures Identification

A substructure search algorithm is usually the first step in the implementation of other important topological procedures for the analysis of chemical structures such as identification of equivalent atoms, determination of maximal common substructure, ring detection, calculation of topological indices, etc. 

Brint, A.T. and Willett, P. (1987a). Algorithms for the Identification of Three-Dimensional Maximal Common Substructures. J.Chem.Inf.Comput.ScL, 27,152-158. 

Cone, M.M., Venkataraghavan, R. and McLafferty, F.W. (1977). Molecular Structure Comparison Program for the Identification of Maximal Common Substructures. JAm.Chem.Soc., 99, 7668-7671. 

Cone MM, Venkataraghavan R, McLafferty FW. Molecular structure comparison program for the identification of maximal common substructures. J Am Chem Soc 1977 99 7668-7671. 

Brint AT, Willett P. Algorithms for the identification of three-dimensional maximal common substructures. J Chem Inf Comput Sci 1987 27 152-158. 

Yuan S, Zheng C, Zhao X, Zeng F. Identification of maximal common substructures in structure/activity studies. Anal Chim Acta 1990 235 239-241. 

As previously noted, the MCSS problem for general structures is usually very complicated to solve. For the two given structures containing m and n atoms, respectively, the maximal number of possible atom-by-atom comparisons for the identification of all common substructures containing k atoms is [55] ... 

---