A genetic algorithm for the automated generation of molecules within constraints

@article{Glen1995AGA,
  title={A genetic algorithm for the automated generation of molecules within constraints},
  author={Robert C. Glen and A. W. R. Payne},
  journal={Journal of computer-aided molecular design},
  year={1995},
  volume={9 2},
  pages={181-202}
}
A genetic algorithm has been designed which generates molecular structures within constraints. The constraints may be any useful function, for example an enzyme active site, a pharmacophore or molecular properties from pattern recognition or rule-induction analyses. The starting point may be random or may utilise known molecules. These are modified to 'grow' into families of structures which, using the evolutionary operators of selection, crossover and mutation evolve to better fit the… CONTINUE READING
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