The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method
Abstract
Quantitative structure‐activity relationships (QSAR) are discussed for the case when the chemical structure is characterised by a multitude of structure descriptors and the biological activity measured as the values of several tests. The use of the multivariate data analytical method PLS (partial least squares modelling with latent variables) in this type of problems is described. PLS has some advantages before regression methods, notably the ability to handle both multivariate activity and structure descriptor data and the ability to handle more variables (descriptors) than compounds. As an illustration, a battery of five measures of the mutagenicity of seven chlorinated aliphatic hydrocarbons is analysed in relation to eleven structure descriptors.
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Citations
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
The multivariate calibration problem in chemistry solved by the PLS method
Wold, S., Martens, H., & Wold, H. (1983) · Lecture notes in mathematics · doi:10.1007/bfb0062108 · Cited by 1,185
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Cited by
Cramer, R. D., Bunce, J. D., Patterson, D. E., & Frank, I. E. (1988) · Quantitative Structure-Activity Relationships · doi:10.1002/qsar.19880070105 · Cited by 833
Wold, S., Kettaneh-Wold, N., & Skagerberg, B. (1989) · Chemometrics and Intelligent Laboratory Systems · doi:10.1016/0169-7439(89)80111-x · Cited by 532
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Metadata
- Authors
- Dunn, W. J., Wold, S., Edlund, U., Hellberg, S., & Gasteiger, J.
- Venue
- Quantitative Structure-Activity Relationships
- Publisher
- Wiley
- Published
- 1984-01
- Volume
- 3
- Issue
- 4
- Pages
- 131-137
- ISSN
- 0931-8771 (ISSN-L)
- 1521-3838
- OpenAlex
- W1973269398
- Cited by
- 245
- References
- 2
- FWCI
- 6.07
- Type
- journal article
- Language
- en
- Open access
- closed
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- Dunn, W. J., Wold, S., Edlund, U., Hellberg, S., & Gasteiger, J. (1984). Multivariate structure‐activity relationships between data from a battery of biological tests and an ensemble of structure descriptors: The PLS method. Quantitative Structure-Activity Relationships. https://doi.org/10.1002/qsar.19840030402
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