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Maximum common substructure algorithm

Johnson SR, Josephs JL, Claus B, Langish RA. Automated regional assignment of metabolic modification using cross correlation algorithms, maximum common substructure analysis, and MS/MS spectral libraries. Abstracts of Papers. Paper presented at the 232nd ACS National Meeting, San Francisco, CA, September, 10-14,2006. [Pg.443]

Hariharan R, Janakiraman A, Nilakantan R, et al. MultiMCS A fast algorithm for the maximum common substructure problem on multiple molecules. J Chem Inf Model 2011 51 788-806. [Pg.235]

Mapping of the atoms in the reactants and products is a prerequisite for precise reaction searching via substructures (see Section 1) and is done by means of proprietary algorithms during reaction registration in the database, based on the automatic recognition of the MCS (maximum common substructure) to superimpose the reactant and product and to determine atoms/bonds common to both (MCS, the reaction invariant ) and thereby also the atoms/bonds unique to one reaction partner, the reaction centers. Reaction centers. [Pg.2416]

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See also in sourсe #XX -- [ Pg.255 ]



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