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J Chem Inf Comput Sci. 2004 May-Jun;44(3):1079-87.

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

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1
Avantium Technologies B.V., P.O. Box 2915, 1000 CX Amsterdam, The Netherlands. nathan.brown@avantium.com

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.

PMID:
15154776
DOI:
10.1021/ci034290p
[Indexed for MEDLINE]
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