Chapter 16. Practical Use of Computational Chemistry in Kinase Drug Discovery

  1. Rongshi Li and
  2. Jeffrey A. Stafford
  1. James M. Veal

Published Online: 28 SEP 2009

DOI: 10.1002/9780470524961.ch16

Kinase Inhibitor Drugs

Kinase Inhibitor Drugs

How to Cite

Veal, J. M. (2009) Practical Use of Computational Chemistry in Kinase Drug Discovery, in Kinase Inhibitor Drugs (eds R. Li and J. A. Stafford), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470524961.ch16

Editor Information

  1. Takeda San Diego, Inc., San Diego, CA 92121, USA

Author Information

  1. Structural Chemistry and Informatics, Serenex, Inc., Durham, NC 27701, USA

Publication History

  1. Published Online: 28 SEP 2009
  2. Published Print: 2 OCT 2009

Book Series:

  1. Wiley Series in Drug Discovery and Development

Book Series Editors:

  1. Binghe Wang

ISBN Information

Print ISBN: 9780470278291

Online ISBN: 9780470524961



  • computational chemistry in kinase drug discovery;
  • focused set of compounds and high-throughput screen (HTS);
  • high-throughput docking or restrained docking and lead optimization process


This chapter contains sections titled:

  • Introduction

  • Overview of the Protein Kinase Binding Site and Conformational Variability

  • Application of Computational Techniques within the Drug Discovery Process

  • Two Application Examples

  • Summary

  • References