Abstract
The present paper describes a computer program for automated recognition of common structural features among chemical compounds of interest. The program can detect functional groups, and each structure is reduced into an abstracted chemical graph in which each node is described with a functional atomic group and edge is weighted with the number of bonds between two functional atomic groups. Clique finding algorithm was used for the common substructure search. The functional groups to be considered and their commonality can be previously defined in the system file by the user. This program can also recognize the common structural features which are corresponded to the disconnected substructures. In here, the algorithms will be discussed, and an illustrative examples for the execution of the program will be shown for the structure-activity analysis of pharmaceutical compounds.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
