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Journal of Computer-Aided Molecular Design

, Volume 8, Issue 5, pp 565–582 | Cite as

Flexibases: A way to enhance the use of molecular docking methods

  • Simon K. Kearsley
  • Dennis J. Underwood
  • Robert P. Sheridan
  • Michael D. Miller
Research Papers

Summary

Specially expanded databases containing three-dimensional structures are created to enhance the utility of docking methods to find new leads, i.e., active compounds of pharmacological interest. The expansion is based on the automatic generation of a set of maximally dissimilar conformations. The ligand receptor system of methotrexate and dihydrofolate reductase is used to demonstrate the feasibility of creating flexibases and their utility in docking studies.

Key words

Docking Conformational analysis FLOG 

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Copyright information

© ESCOM Science Publishers B.V 1994

Authors and Affiliations

  • Simon K. Kearsley
    • 1
  • Dennis J. Underwood
    • 2
  • Robert P. Sheridan
    • 1
  • Michael D. Miller
    • 2
  1. 1.Department of Molecular SystemsMerck Research LaboratoriesRahwayU.S.A.
  2. 2.Department of Molecular SystemsMerck Research LaboratoriesWest PointU.S.A.

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