Chapter 2. Small-molecule Geometry Optimization and Conformational Search

  1. Dr. David E. Clark
  1. Ron Wehrens

Published Online: 4 MAR 2008

DOI: 10.1002/9783527613168.ch2

Evolutionary Algorithms in Molecular Design

Evolutionary Algorithms in Molecular Design

How to Cite

Wehrens, R. (2000) Small-molecule Geometry Optimization and Conformational Search, in Evolutionary Algorithms in Molecular Design (ed D. E. Clark), Wiley-VCH Verlag GmbH, Weinheim, Germany. doi: 10.1002/9783527613168.ch2

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;
  • nuclear magnetic resonance;
  • chemistry;
  • evolution strategies;
  • evolutionary programming

Summary

This chapter contains sections titled:

  • Introduction

  • Evolutionary Algorithms

  • Technical Aspects of Method Comparisons

  • Traditional Methods for Structure Optimization

  • Evolutionary Methods for Structure Optimization

  • Discussion

  • Conclusions