Ultrafast shape recognition for similarity search in molecular databases

  title={Ultrafast shape recognition for similarity search in molecular databases},
  author={Pedro J. Ballester and William Graham Richards},
  journal={Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences},
  pages={1307 - 1321}
  • P. Ballester, W. Richards
  • Published 8 May 2007
  • Chemistry, Biology
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
Molecular databases are routinely screened for compounds that most closely resemble a molecule of known biological activity to provide novel drug leads. It is widely believed that three-dimensional molecular shape is the most discriminating pattern for biological activity as it is directly related to the steep repulsive part of the interaction potential between the drug-like molecule and its macromolecular target. However, efficient comparison of molecular shape is currently a challenge. Here… 

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