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

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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.

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Authors and Affiliations

  1. Department of Molecular Systems, Merck Research Laboratories, P.O. Box 2000, 07065, Rahway, NJ, U.S.A.

    Simon K. Kearsley & Robert P. Sheridan

  2. Department of Molecular Systems, Merck Research Laboratories, Sumneytown Pike, 19486, West Point, PA, U.S.A.

    Dennis J. Underwood & Michael D. Miller

Authors
  1. Simon K. Kearsley
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  2. Dennis J. Underwood
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  3. Robert P. Sheridan
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  4. Michael D. Miller
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Kearsley, S.K., Underwood, D.J., Sheridan, R.P. et al. Flexibases: A way to enhance the use of molecular docking methods. J Computer-Aided Mol Des 8, 565–582 (1994). https://doi.org/10.1007/BF00123666

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  • DOI: https://doi.org/10.1007/BF00123666

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