The DOI matches its Crossref record; 24 of the 24 references it cites were found in a registry or an index.
Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D‐QSAR Problems
Abstract
An advanced variable selection procedure, called GOLPE, aimed at obtaining PLS regression models with the highest prediction ability is presented and illustrated with an application in 3D‐QSAR. Key steps in the procedure are a preliminary variable selection by means of a D‐optimal design in the loading space, and an iterative evaluation of the effects of individual variables on the model predictivity based on the validation of a number of reduced models, on variables combinations selected according to a FFD strategy. The procedure is successfully applied to a real 3D‐QSAR case study: the results obtained by GOLPE are compared with those obtained by CoMFA and found to be in good agreement in terms of variable importance, but with a much higher prediction ability. Accordingly, the results encourage to think that it might be used within the CoMFA framework in the place of the present PLS version there, or in CoMFA‐like studies on the structures generated by GRID probes.
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Cited by
Eriksson, L., Jaworska, J., Worth, A. P., Cronin, M. T. D., McDowell, R. M., & Gramatica, P. (2003) · Environmental Health Perspectives · doi:10.1289/ehp.5758 · Cited by 1,325
Molecular fields in quantitative structure–permeation relationships: the VolSurf approach
Cruciani, G., Crivori, P., Carrupt, P.-A., & Testa, B. (2000) · Journal of Molecular Structure: THEOCHEM · doi:10.1016/s0166-1280(99)00360-7 · Cited by 566
Self-citationZheng, W., & Tropsha, A. (2000) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci980033m · Cited by 450
Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology
Perkins, R., Fang, H., Tong, W., & Welsh, W. J. (2003) · Environmental Toxicology and Chemistry · doi:10.1897/01-171 · Cited by 286
Interaction Metabolomics to Discover Synergists in Natural Product Mixtures
Vidar, W. S., Baumeister, T. U. H., Caesar, L. K., Kellogg, J. J., Todd, D. A., Linington, R. G., M. Kvalheim, O., & Cech, N. B. (2023) · Journal of Natural Products · doi:10.1021/acs.jnatprod.2c00518 · Cited by 37
Metadata
- Authors
- Baroni, M., Costantino, G., Cruciani, G., Riganelli, D., Valigi, R., & Clementi, S.
- Venue
- Quantitative Structure-Activity Relationships
- Publisher
- Wiley
- Published
- 1993-01
- Volume
- 12
- Issue
- 1
- Pages
- 9-20
- ISSN
- 0931-8771 (ISSN-L)
- 1521-3838
- OpenAlex
- W2118868944
- Cited by
- 375
- References
- 24
- FWCI
- 19.07
- Type
- journal article
- Language
- en
- Open access
- closed
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- Baroni, M., Costantino, G., Cruciani, G., Riganelli, D., Valigi, R., & Clementi, S. (1993). Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D‐QSAR Problems. Quantitative Structure-Activity Relationships. https://doi.org/10.1002/qsar.19930120103
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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