New method for rapid characterization of molecular shapes: applications in drug design.

  • Nilakantan R
  • Bauman N
  • Venkataraghavan R
 et al. 
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Abstract

We present a method for the rapid quantitative shape match between two molecules or a molecule and a template, using atom triplets as descriptors. This technique can be used either as a rapid screen preceding the computationally expensive shape-based docking method developed by Kuntz and co-workers or as a stand-alone method to rank compounds in a large database for their fit to a shape template. The merits and limitations of this method are discussed in detail with examples.

Author-supplied keywords

  • Binding Sites
  • Databases
  • Drug Design
  • Factual
  • Ligands
  • Models
  • Molecular
  • Molecular Structure
  • Software Design

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Authors

  • R Nilakantan

  • N Bauman

  • R Venkataraghavan

  • Lederle Laboratories

  • American Cyanamid Company

  • Pearl River

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