The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies
Abstract
To better evaluate, in the context of QSAR studies, new validation techniques such as bootstrapping and crossvalidation and the new analytic technique of partial least squares (PLS), seventeen QSAR results taken from nine recent publications were reexamined using these techniques. The results indicate that bootstrapping and crossvalidation are more powerful indicators of possible chance correlation than are the classical tests based on assumed normal independent distribution of variables. Although PLS will not detect all correlations existing within a set of data, its conservative behavior is particularly valuable when the candidate physicochemical descriptors are numerous and non‐orthogonal.
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Cites
The Predictive Sample Reuse Method with Applications
Geisser, S. (1975) · Journal of the American Statistical Association · doi:10.1080/01621459.1975.10479865 · Cited by 2,748
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Fisher, N. I., Chambers, J. M., Cleveland, W. S., Kleiner, B., & Tukey, P. A. (1984) · Biometrics · doi:10.2307/2531418 · Cited by 1,982
Chance factors in studies of quantitative structure-activity relationships
Topliss, J. G., & Edwards, R. P. (1979) · Journal of Medicinal Chemistry · doi:10.1021/jm00196a017 · Cited by 673
Dunn, W. J., Wold, S., Edlund, U., Hellberg, S., & Gasteiger, J. (1984) · Quantitative Structure-Activity Relationships · doi:10.1002/qsar.19840030402 · Cited by 245
Dipole moment in relation to hydrogen receptor histamine antagonist activity for cimetidine analogs
Young, R. C., Durant, G. J., Emmett, J. C., Ganellin, C. R., Graham, M. J., Mitchell, R. C., Prain, H. D., & Roantree, M. L. (1986) · Journal of Medicinal Chemistry · doi:10.1021/jm00151a007 · Cited by 45
Cited by
Quantum-Chemical Descriptors in QSAR/QSPR Studies
Karelson, M., Lobanov, V. S., & Katritzky, A. R. (1996) · Chemical Reviews · doi:10.1021/cr950202r · Cited by 1,622
3D-QSAR in Drug Design - A Review
Verma, J., Khedkar, V., & Coutinho, E. (2010) · Current Topics in Medicinal Chemistry · doi:10.2174/156802610790232260 · Cited by 830
Matrix metalloproteinases (MMPs): Chemical–biological functions and (Q)SARs
Verma, R. P., & Hansch, C. (2007) · Bioorganic & Medicinal Chemistry · doi:10.1016/j.bmc.2007.01.011 · Cited by 783
Comments on the Definition of the Q2 Parameter for QSAR Validation
Consonni, V., Ballabio, D., & Todeschini, R. (2009) · Journal of Chemical Information and Modeling · doi:10.1021/ci900115y · Cited by 585
Schüürmann, G., Ebert, R.-U., Chen, J., Wang, B., & Kühne, R. (2008) · Journal of Chemical Information and Modeling · doi:10.1021/ci800253u · Cited by 531
Metadata
- Authors
- Cramer, R. D., Bunce, J. D., Patterson, D. E., & Frank, I. E.
- Venue
- Quantitative Structure-Activity Relationships
- Publisher
- Wiley
- Published
- 1988-01
- Volume
- 7
- Issue
- 1
- Pages
- 18-25
- ISSN
- 0931-8771 (ISSN-L)
- 1521-3838
- OpenAlex
- W1980017694
- Cited by
- 833
- References
- 5
- FWCI
- 8.37
- Type
- journal article
- Language
- en
- Open access
- closed
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- Cramer, R. D., Bunce, J. D., Patterson, D. E., & Frank, I. E. (1988). Crossvalidation, Bootstrapping, and Partial Least Squares Compared with Multiple Regression in Conventional QSAR Studies. Quantitative Structure-Activity Relationships. https://doi.org/10.1002/qsar.19880070105
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