Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Chemical graphs maximum common substructure

A key concept in the assessment of molecular similarity based on chemical graphs is that of a maximum common substructure, MCS(G,GJ), of two chem-... [Pg.7]

Fig. 1. An example of two hydrogen-suppressed graphs G1 G2 and a common substructure CSIG,, G2) and the maximum common substructure MCS(G1 G2) are shown above. The Tanimoto similarity index and the distance between the two chemical graphs are computed below. Fig. 1. An example of two hydrogen-suppressed graphs G1 G2 and a common substructure CSIG,, G2) and the maximum common substructure MCS(G1 G2) are shown above. The Tanimoto similarity index and the distance between the two chemical graphs are computed below.
Chemical Graph-Based Similarity Functions There are three key aspects to the computation of graph-based similarity measures (1) subgraph relationships, (2) maximum common substructures (MCSs), and (3) graph cardinalities. For clarity in the following discussion, explicit account of elements of the label set L will be omitted. [Pg.361]

FIGURE 153 Example of a chemical graph-based ealculation of molecular similarity, (a) Chemical graph of acetylcholine, (b) Chemical graph of an acetylcholine analog, (c) A common structure (CS) of (a) and (b). (d) The maximum common substructure (MCS) of... [Pg.362]

See other pages where Chemical graphs maximum common substructure is mentioned: [Pg.195]    [Pg.28]    [Pg.398]    [Pg.9]    [Pg.9]    [Pg.361]    [Pg.361]   
See also in sourсe #XX -- [ Pg.7 , Pg.8 ]



SEARCH



Chemical graphs

Chemical maximum

Chemical-substructure

Common Substructures

Maximum common substructure

Substructural

Substructure

© 2024 chempedia.info