Send to

Choose Destination
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.

Author information

Avantium Technologies B.V., P.O. Box 2915, 1000 CX Amsterdam, The Netherlands.


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.

[Indexed for MEDLINE]

Supplemental Content

Full text links

Icon for American Chemical Society
Loading ...
Support Center