A fast and efficient method to generate biologically relevant conformations

@article{Klebe1994AFA,
  title={A fast and efficient method to generate biologically relevant conformations},
  author={Gerhard Klebe and Thomas Mietzner},
  journal={Journal of Computer-Aided Molecular Design},
  year={1994},
  volume={8},
  pages={583-606}
}
  • G. Klebe, T. Mietzner
  • Published 1994
  • Chemistry, Computer Science, Medicine
  • Journal of Computer-Aided Molecular Design
SummaryMutual binding between a ligand of low molecular weight and its macromolecular receptor demands structural complementarity of both species at the recognition site. To predict binding properties of new molecules before synthesis, information about possible conformations of drug molecules at the active site is required, especially if the 3D structure of the receptor is not known. The statistical analysis of small-molecule crystal data allows one to elucidate conformational preferences of… Expand
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