Computer-assisted examination of compounds for common three-dimensional substructures
CW Crandell, DH Smith - Journal of Chemical Information and …, 1983 - ACS Publications
CW Crandell, DH Smith
Journal of Chemical Information and Computer Sciences, 1983•ACS PublicationsA program for finding common three-dimensional substructures within a set of chemical
compounds is described. The program allows a user to define what constitutescommonality
of substructures by providing control over the importance of degree of substitution, atom
type, aromaticity, and hybridization. Simpleexamples are used to illustrate various phases of
the search process, and an application of the program to a structure/activity problem is used
as a more realistic example.
compounds is described. The program allows a user to define what constitutescommonality
of substructures by providing control over the importance of degree of substitution, atom
type, aromaticity, and hybridization. Simpleexamples are used to illustrate various phases of
the search process, and an application of the program to a structure/activity problem is used
as a more realistic example.
A program for finding common three-dimensional substructures within a set of chemical compounds is described. The program allows a user to define what constitutescommonality of substructures by providing control over the importance of degree of substitution, atom type, aromaticity, and hybridization. Simpleexamples are used to illustrate various phases of the search process, and an application of the program to a structure/activity problem is used as a more realistic example.
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