Generation and display of activity-weighted chemical hyperstructures

J Chem Inf Comput Sci. 2003 Jan-Feb;43(1):288-97. doi: 10.1021/ci0103875.


A chemical hyperstructure is a single graph representation of a set of molecules that minimizes the degree of structural redundancy in the data set. This paper describes the use of a genetic algorithm to generate an activity-weighted chemical hyperstructure (AWCH) by sequentially mapping each molecule in the data set to the hyperstructure and then assigning activity and inactivity frequency weights to the nodes and edges of the hyperstructure. Experiments with several data sets demonstrate the level of activity clustering in an AWCH.