Complementarity measure

Shape Similarity and Shape Complementarity Measures of Functional Groups in Different Molecular Environments... 

Local Shape Complementarity Measures for Functional Groups... 

SHAPE SIMILARITY AND SHAPE COMPLEMENTARITY MEASURES OF FUNCTIONAL GROUPS IN DIFFERENT MOLECULAR ENVIRONMENTS... 

MOLECULAR SIMILARITY MEASURES AND MOLECULAR COMPLEMENTARITY MEASURES... 

For the simpler case of molecule pair interactions, such as the interactions between two reactants, local shape complementarity is of importance. The basic principle of local shape similarity measures is also applicable for the construction of local shape complementarity measures. 

For most practical applications, CIMM is used within the framework of local measures. These measures are based on local shape matrices or on the shape groups of local moieties, defined either by the density domain approach mentioned earlier, or by alternative conditions, such as the simple truncation condition replacing the "remainder" of the molecule by a generic domain [192], For proper complementarity, identity or close similarity of the patterns of the matched domains is an advantage, hence the parts Cl HM)) and Cl KM2) of the corresponding local shape codes are compared directly. For shape complementarity only the specified density range [bq - Aa, Bq + Aa] and a specified curvature range of the (a,b) parameter maps is considered. A local shape complementarity measure, denoted by... 

Various shape complementarity measures can also be determined based on shape codes. This is an important problem since molecular recognition usually depends on the complementarity of local regions of molecules, where complementarity may refer to electron distributions, polarizability properties, electrostatic potentials, or simply geometric considerations. The powerful topological techniques are suitable for the quantification of the degree of molecular complementarity and can be used as tools for the study of molecular recognition. 

The nonvisual shape similarity measures of molecules as well as molecular fragments, using the numerical shape code method, provide the basis for a shape complementarity measure. A simple transformation of the local shape codes generates a representation that is suitable for a direct evaluation of local shape complementarity. 

---