Generation and Display of Activity-Weighted Chemical Hyperstructures
- 1 January 2003
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Computer Sciences
- Vol. 43 (1) , 288-297
- https://doi.org/10.1021/ci0103875
Abstract
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.Keywords
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