Chapter 7. Chemical Structure Handling

  1. Dr. David E. Clark
  1. Peter Willett

Published Online: 4 MAR 2008

DOI: 10.1002/9783527613168.ch7

Evolutionary Algorithms in Molecular Design

Evolutionary Algorithms in Molecular Design

How to Cite

Willett, P. (2000) Chemical Structure Handling, in Evolutionary Algorithms in Molecular Design (ed D. E. Clark), Wiley-VCH Verlag GmbH, Weinheim, Germany. doi: 10.1002/9783527613168.ch7

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:

  • genetic algorithm;
  • non-polynomial;
  • two-dimensional (2-D);
  • three-dimensional (3-D);
  • chemical structures

Summary

This chapter contains sections titled:

  • Introduction

  • Representation and Searching of Chemical Structures

  • Processing of 2-D Chemical Graphs

  • Processing of 3-D Chemical Graphs

  • Field-Based Similarity Searching

  • Generation of Molecular Alignments

  • Conclusions