Chapter 4. Multivariate Data Analysis of Chemical and Biological Data

  1. Dr. Han van de Waterbeemd
  1. Rainer Franke,
  2. Andreas Gruska,
  3. James Devillers,
  4. Daniel Chessel,
  5. William J. Dunn III,
  6. Svante Wold,
  7. Paul J. Lewi,
  8. Martyn Glenn Ford,
  9. David William Salt,
  10. Han van de Waterbeemd,
  11. James W. McFarland and
  12. Daniel J. Gans

Published Online: 4 MAR 2008

DOI: 10.1002/9783527615452.ch4

Chemometric Methods in Molecular Design

Chemometric Methods in Molecular Design

How to Cite

Franke, R., Gruska, A., Devillers, J., Chessel, D., Dunn, W. J., Wold, S., Lewi, P. J., Ford, M. G., Salt, D. W., van de Waterbeemd, H., McFarland, J. W. and Gans, D. J. (1995) Multivariate Data Analysis of Chemical and Biological Data, in Chemometric Methods in Molecular Design (ed H. van de Waterbeemd), Wiley-VCH Verlag GmbH, Weinheim, Germany. doi: 10.1002/9783527615452.ch4

Editor Information

  1. F. Hoffmann - La Roche Ltd., Pharma Research New Technologies, CH-4002 Basel, Switzerland

Publication History

  1. Published Online: 4 MAR 2008
  2. Published Print: 9 FEB 1995

ISBN Information

Print ISBN: 9783527300440

Online ISBN: 9783527615452

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Keywords:

  • leave-one-out;
  • leave-several-out;
  • cross-validation;
  • QSAR models;
  • cross-validation

Summary

This chapter contains sections titled:

  • Principal Component and Factor Analysis

  • Graphical Analysis as an Aid in Medicinal Chemistry

  • SIMCA Pattern Recognition and Classification

  • PLS for Multivariate Linear Modeling

  • Spectral Mapping of Drug Test Specificities

  • Display of Multivariate Data Using Non-Linear Mapping

  • The Use of Canonical Correlation Analysis

  • Discriminant Analysis for Activity Prediction

  • Cluster Significance Analysis