SPROUT: A program for structure generation

  title={SPROUT: A program for structure generation},
  author={Valerie J. Gillet and A. Peter Johnson and Paulina Mata and Sandor Sike and Philip Williams},
  journal={Journal of computer-aided molecular design},
  volume={7 2},
SPROUT is a new computer program for constrained structure generation that is designed to generate molecules for a range of applications in molecular recognition. It uses artificial intelligence techniques to moderate the combinatorial explosion that is inherent in structure generation. The program is presented here for the design of enzyme inhibitors. Structure generation is divided into two phases: (i) primary structure generation to produce molecular graphs to fit the steric constraints; and… CONTINUE READING