Chapter 3. Rational Approaches to Anticancer Drug Design/in silico Drug Development

  1. Sotiris Missailidis
  1. Stefano Alcaro,
  2. Anna Artese and
  3. Francesco Ortuso

Published Online: 7 NOV 2008

DOI: 10.1002/9780470697047.ch3

Anticancer Therapeutics

Anticancer Therapeutics

How to Cite

Alcaro, S., Artese, A. and Ortuso, F. (2008) Rational Approaches to Anticancer Drug Design/in silico Drug Development, in Anticancer Therapeutics (ed S. Missailidis), John Wiley & Sons, Ltd, Chichester, UK. doi: 10.1002/9780470697047.ch3

Editor Information

  1. Department of Chemistry and Analytical Sciences, The Open University, Milton Keynes, UK

Author Information

  1. Laboratorio di Chimica Farmaceutica, Dipartimento di Scienze Farmacobiologiche, Università di Catanzaro ‘Magna Græcia’, Roccelletta di Borgia (CZ), Italy

Publication History

  1. Published Online: 7 NOV 2008
  2. Published Print: 21 NOV 2008

ISBN Information

Print ISBN: 9780470723036

Online ISBN: 9780470697047



  • drug development - ‘race with obstacles’;
  • Quantitative Structure-Activity Relationships (QSAR) studies;
  • Cambridge Structural Database (CSD);
  • ligand-based study and aromatase enzyme inhibitors;
  • anticancer drug design rational approaches;
  • 3D-pharmacophore search;
  • stochastic dynamics with energy minimization (SDEM) approach;
  • structure-based drug design paradigm and peptide-based targets;
  • drug design process and ‘rational drug design’


This chapter contains sections titled:

  • Introduction

  • Approaches to the Drug Discovery Process in Anticancer Research

  • Ligand-based Examples

  • Structure-based Examples

  • Conclusions

  • References