Does Combinatorial Chemistry Obviate Computer-Aided Drug Design?

  1. Kenny B. Lipkowitz and
  2. Donald B. Boyd
  1. Eric J. Martin,
  2. David C. Spellmeyer,
  3. Roger E. Critchlow Jr. and
  4. Jeffrey M. Blaney

Published Online: 5 JAN 2007

DOI: 10.1002/9780470125878.ch2

Reviews in Computational Chemistry, Volume 10

Reviews in Computational Chemistry, Volume 10

How to Cite

Martin, E. J., Spellmeyer, D. C., Critchlow, R. E. and Blaney, J. M. (1996) Does Combinatorial Chemistry Obviate Computer-Aided Drug Design?, in Reviews in Computational Chemistry, Volume 10 (eds K. B. Lipkowitz and D. B. Boyd), John Wiley & Sons, Inc., Hoboken, NJ, USA. doi: 10.1002/9780470125878.ch2

Author Information

  1. Chiron Corporation, 4560 Horton Street, Emeryville, California 94608

Publication History

  1. Published Online: 5 JAN 2007
  2. Published Print: 1 JAN 1996

ISBN Information

Print ISBN: 9780471186489

Online ISBN: 9780470125878

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Keywords:

  • combinational chemistry;
  • computer-aided drug design;
  • template diversity;
  • second-generation libraries;
  • library diversity comparison

Summary

This chapter contains sections titled:

  • Introduction

  • Fragments vs. Whole Molecules

  • Similarity and “Property Space”

  • Properties

  • Experimental Design

  • Selecting Substituent Sets

  • Template Diversity

  • Second-Generation Libraries

  • Structure-Based Library Design

  • Calibration of Diversity Score

  • Evaluating Efficiency of Experimental Design

  • Comparison to Clustering Corporate Archives

  • Diversity Space

  • Comparing Diversity Among Libraries

  • Synthesis and Testing of Mixtures

  • Conclusions