Chemical Fragment Spaces for de novo Design

  title={Chemical Fragment Spaces for de novo Design},
  author={Harald Mauser and Martin Stahl},
  journal={Journal of chemical information and modeling},
  volume={47 2},
Chemical fragment spaces are combinations of molecular fragments and connection rules. They offer the possibility to encode an enormously large number of chemical structures in a very compact format. Fragment spaces are useful both in similarity-based (2D) and structure-based (3D) de novo design applications. We present disconnection and filtering rules leading to several thousand unique, medium size fragments when applied to databases of druglike molecules. We evaluate alternative strategies… CONTINUE READING


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