11. Free Energy Calculations in Drug Lead Optimization

  1. Prof. Dr. Holger Gohlke
  1. Thomas Steinbrecher

Published Online: 20 APR 2012

DOI: 10.1002/9783527645947.ch11

Protein-Ligand Interactions, First Edition

Protein-Ligand Interactions, First Edition

How to Cite

Steinbrecher, T. (2012) Free Energy Calculations in Drug Lead Optimization, in Protein-Ligand Interactions, First Edition (ed H. Gohlke), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527645947.ch11

Editor Information

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

Author Information

  1. Karlsruher Institut für Technologie, Institut für Physikalische Chemie, Gebäude 30.45, Kaiserstr. 12, 76131 Karlsruhe, Germany

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

SEARCH

Keywords:

  • binding free energy;
  • drug design;
  • free energy calculation;
  • lead optimization;
  • protein–ligand interactions;
  • thermodynamic integration

Summary

This chapter contains sections titled:

  • Modern Drug Design

  • Free Energy Calculations

  • Example Protocols and Applications

  • Discussion

  • References