A Graph-Based Genetic Algorithm and Its Application to the Multiobjective Evolution of Median Molecules

In this paper we propose a novel graph-based genetic algorithm for the evolution of novel molecular graphs from a predefined set of elements or molecular fragments with an external objective function. A brief overview of existing genetic algorithm approaches in molecular design is provided followed...

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Bibliographic Details
Published in:Journal of Chemical Information and Computer Sciences 2004-05, Vol.44 (3), p.1079-1087
Main Authors: Brown, Nathan, McKay, Ben, Gilardoni, François, Gasteiger, Johann
Format: Article
Language:English
Subjects:
Algorithms
Biological Evolution
Computer-Aided Design
Genetic algorithms
Graph algorithms
Molecules
Mutation
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Summary:In this paper we propose a novel graph-based genetic algorithm for the evolution of novel molecular graphs from a predefined set of elements or molecular fragments with an external objective function. A brief overview of existing genetic algorithm approaches in molecular design is provided followed by a description of our approach. The paper continues to suggest a novel application of this program to the multiobjective evolution of median molecules that are structurally representative of a set of objective molecules. We conclude with a summary of our initial results along with a discussion of a variety of improvements and applications of our approach.
ISSN:0095-2338
1549-9596
1549-960X
DOI:10.1021/ci034290p