Chapter 4. De Novo Molecular Design

  1. Dr. David E. Clark
  1. Valerie J. Gillet

Published Online: 4 MAR 2008

DOI: 10.1002/9783527613168.ch4

Evolutionary Algorithms in Molecular Design

Evolutionary Algorithms in Molecular Design

How to Cite

Gillet, V. J. (2000) De Novo Molecular Design, in Evolutionary Algorithms in Molecular Design (ed D. E. Clark), Wiley-VCH Verlag GmbH, Weinheim, Germany. doi: 10.1002/9783527613168.ch4

Editor Information

  1. Computer-Aided Drug Design, Aventis Pharma Ltd., Dagenham Research Centre, Rainham Road South, Dagenham, Essex RM10 7XS, United Kingdom

Publication History

  1. Published Online: 4 MAR 2008
  2. Published Print: 27 JUL 2000

ISBN Information

Print ISBN: 9783527301553

Online ISBN: 9783527613168

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Keywords:

  • evolution strategy;
  • root mean square;
  • chemical industries;
  • pharmaceutical;
  • compounds

Summary

This chapter contains sections titled:

  • Introduction

  • Overview of a Genetic Algorithm

  • Defining the Constraints

  • Applications of EAs to De Novo Design

  • Applications of EAs to Pharmacophore Mapping

  • Applications of EAs to Receptor Modeling

  • Discussion

  • Conclusions