SYNOPSIS: SYNthesize and OPtimize System in Silico.

  title={SYNOPSIS: SYNthesize and OPtimize System in Silico.},
  author={H. Maarten Vinkers and Marc R de Jonge and Frederik F. D. Daeyaert and Jan Heeres and Lucien M. H. Koymans and Joop H van Lenthe and Paul J. Lewi and Henk Timmerman and Koen Van Aken and Paul A. J. Janssen},
  journal={Journal of medicinal chemistry},
  volume={46 13},
We present a de novo design program called SYNOPSIS, that includes a synthesis route for each generated molecule. SYNOPSIS designs novel molecules by starting from a database of available molecules and simulating organic synthesis steps. This way of generating molecules imposes synthetic accessibility on the molecules. In addition to a starting database, a fitness function is needed that calculates the value of a desired property for an arbitrary molecule. The values obtained from this function… CONTINUE READING

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