title: A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules.
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.
authors.affiliation: Avantium Technologies B.V., P.O. Box 2915, 1000 CX Amsterdam, The Netherlands. nathan.brown@avantium.com
authors.forename: Nathan
authors.initials: N
authors.lastname: Brown
authors.forename: Ben
authors.initials: B
authors.lastname: McKay
authors.forename: François
authors.initials: F
authors.lastname: Gilardoni
authors.forename: Johann
authors.initials: J
authors.lastname: Gasteiger
mesh_terms: D000465:Algorithms; D005075:Biological Evolution; D017076:Computer-Aided Design; D009154:Mutation