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Accurate Reproduction of 161 Small-Molecule Complex Crystal Structures using the EUDOC Program: Expanding the Use of EUDOC to Supramolecular Chemistry

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  • Qi Wang
  • Yuan-Ping Pang

Abstract

EUDOC is a docking program that has successfully predicted small-molecule-bound protein complexes and identified drug leads from chemical databases. To expand the application of the EUDOC program to supramolecular chemistry, we tested its ability to reproduce crystal structures of small-molecule complexes. Of 161 selected crystal structures of small-molecule guest-host complexes, EUDOC reproduced all these crystal structures with guest structure mass-weighted root mean square deviations (mwRMSDs) of

Suggested Citation

  • Qi Wang & Yuan-Ping Pang, 2007. "Accurate Reproduction of 161 Small-Molecule Complex Crystal Structures using the EUDOC Program: Expanding the Use of EUDOC to Supramolecular Chemistry," PLOS ONE, Public Library of Science, vol. 2(6), pages 1-11, June.
    • Handle: RePEc:plo:pone00:0000531
    DOI: 10.1371/journal.pone.0000531
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    Cited by:

    1. Qi Wang & Yuan-Ping Pang, 2007. "Preference of Small Molecules for Local Minimum Conformations when Binding to Proteins," PLOS ONE, Public Library of Science, vol. 2(9), pages 1-10, September.

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