Comparison of Chemometric Models for QSAR

Chemometric methods suitable for QSAR modelling, namely partial least squares (PLS) and multiple regression analysis (MRA), are compared in terms of their prediction abilities by means of the appropriate statistical parameter called standard deviation of errors of predictions (SDEP). The results show the reliability of the PLS approach and point out the risk of overfitting with MRA, which may give rise to unreliable predictions.

[1]  Silvia Lanteri,et al.  ACE: A non-linear regression model , 1988 .

[2]  S. Wold,et al.  Peptide quantitative structure-activity relationships, a multivariate approach. , 1987, Journal of medicinal chemistry.

[3]  S. Wold,et al.  The prediction of bradykinin potentiating potency of pentapeptides. An example of a peptide quantitative structure-activity relationship. , 1986, Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry.

[4]  S. Wold,et al.  The Collinearity Problem in Linear Regression. The Partial Least Squares (PLS) Approach to Generalized Inverses , 1984 .

[5]  Svante Wold,et al.  Multivariate quantitative structure-activity relationships (QSAR): conditions for their applicability , 1983, J. Chem. Inf. Comput. Sci..

[6]  K. Norris,et al.  Least-Squares Curve Fitting of near Infrared Spectra Predicts Protein and Moisture Content of Ground Wheat , 1982 .

[7]  A. Leo,et al.  Potential antitumor agents. 36. Quantitative relationships between experimental antitumor activity, toxicity, and structure for the general class of 9-anilinoacridine antitumor agents. , 1982, Journal of medicinal chemistry.

[8]  S. Wold.  Cross-Validatory Estimation of the Number of Components in Factor and Principal Components Models , 1978 .

[9]  S Wold,et al.  Structure-activity study of beta-adrenergic agents using the SIMCA method of pattern recognition. , 1978, Journal of medicinal chemistry.

[10]  G. Cruciani,et al.  Comparison of chemometric methods in toxicology , 1989 .

[11]  Gabriele Cruciani,et al.  Principal Properties for Aromatic Substituents. A Multivariate Approach for Design in QSAR , 1989 .

[12]  D. E. Patterson,et al.  Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies , 1988 .

[13]  Gabriele Cruciani,et al.  Some applications of the partial least-squares method , 1986 .

[14]  Johann Gasteiger,et al.  The Anesthetic Activity and Toxicity of Halogenated Ethyl Methyl Ethers, a Multivariate QSAR Modelled by PLS , 1985 .

[15]  S. Wold,et al.  Multivariate Data Analysis in Chemistry , 1984 .

[16]  Johann Gasteiger,et al.  Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method , 1984 .

[17]  J. Gasteiger,et al.  ITERATIVE PARTIAL EQUALIZATION OF ORBITAL ELECTRONEGATIVITY – A RAPID ACCESS TO ATOMIC CHARGES , 1980 .