2. Some Practical Rules for the Thermodynamic Optimization of Drug Candidates

  1. Prof. Dr. Holger Gohlke
  1. Ernesto Freire

Published Online: 20 APR 2012

DOI: 10.1002/9783527645947.ch2

Protein-Ligand Interactions, First Edition

Protein-Ligand Interactions, First Edition

How to Cite

Freire, E. (2012) Some Practical Rules for the Thermodynamic Optimization of Drug Candidates, in Protein-Ligand Interactions, First Edition (ed H. Gohlke), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527645947.ch2

Editor Information

  1. Heinrich-Heine-Universität, Inst.für Pharmaz. + Med.Chemie, Universitätsstr. 1, 40225 Düsseldorf, Germany

Author Information

  1. Johns Hopkins University, Department of Biology, 114A Mudd Hall, 3400 North Charles Street, Baltimore, MD 21218-2685, USA

Publication History

  1. Published Online: 20 APR 2012
  2. Published Print: 18 APR 2012

Book Series:

  1. Methods and Principles in Medicinal Chemistry

Book Series Editors:

  1. Prof. Dr. Raimund Mannhold3,
  2. Prof. Dr. Hugo Kubinyi4 and
  3. Prof. Dr. Gerd Folkers5

Series Editor Information

  1. 3

    Molecular Drug Research Group, Heinrich-Heine-Universität, Universitätsstrasse 1, 40225 Düsseldorf, Germany

  2. 4

    Donnersbergstrasse 9, 67256 Weisenheim am Sand, Germany

  3. 5

    Collegium Helveticum, STW/ETH Zurich, 8092 Zurich, Switzerland

ISBN Information

Print ISBN: 9783527329663

Online ISBN: 9783527645947

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Keywords:

  • binding affinity;
  • enthalpy;
  • entropy;
  • isothermal titration calorimetry;
  • thermodynamic optimization

Summary

This chapter contains sections titled:

  • Engineering Binding Contributions

  • Eliminating Unfavorable Enthalpy

  • Improving Binding Enthalpy

  • Improving Binding Affinity

  • Improving Selectivity

  • Thermodynamic Optimization Plot

  • Acknowledgments

  • References