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A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules.

Nathan Brown·Ben McKay·François Gilardoni·Johann Gasteiger
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Abstract

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.

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AlgorithmsBiological EvolutionComputer-Aided DesignMutationJournal ArticleResearch Support, Non-U.S. Gov't

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Nathan Brown, Ben McKay, François Gilardoni, Johann Gasteiger. A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules.. https://doi.org/10.1021/ci034290p

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