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Peptide quantitative structure-activity relationships, a multivariate approach
Abstract
The variation in amino acid sequence within sets of peptides is described by three principal properties, z1, z2, and z3, per varied amino acid position. These principal properties are derived from a principal components analysis of a matrix of 29 physicochemical variables for the 20 coded (in mRNA) amino acids. The scales z1, z2, and z3 are used to construct informative sets of analogues for exploring and developing quantitative structure-activity relationships (QSAR) of peptides. For the QSARs, the multivariate partial least squares (PLS) method is used. Multivariate QSARs are developed for four families of peptides, and it is shown how these QSARs can predict the activity of new peptide analogues.
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Cited by
QSAR Modeling: Where have you been? Where are you going to?
Cherkasov, A., Muratov, E. N., Fourches, D., Varnek, A., Baskin, I. I., Cronin, M., Dearden, J., Gramatica, P., Martin, Y. C., Todeschini, R., et al. (2014) · Journal of Medicinal Chemistry · doi:10.1021/jm4004285 · Cited by 2,164
Sandberg, M., Eriksson, L., Jonsson, J., Sjöström, M., & Wold, S. (1998) · Journal of Medicinal Chemistry · doi:10.1021/jm9700575 · Cited by 678
Self-citationWu, J., Aluko, R. E., & Nakai, S. (2006) · Journal of Agricultural and Food Chemistry · doi:10.1021/jf051263l · Cited by 561
An in silico deep learning approach to multi-epitope vaccine design: a SARS-CoV-2 case study
Yang, Z., Bogdan, P., & Nazarian, S. (2021) · Scientific Reports · doi:10.1038/s41598-021-81749-9 · Cited by 271
modlAMP: Python for antimicrobial peptides
Müller, A. T., Gabernet, G., Hiss, J. A., & Schneider, G. (2017) · Bioinformatics · doi:10.1093/bioinformatics/btx285 · Cited by 215
Metadata
- Authors
- Hellberg, S., Sjoestroem, M., Skagerberg, B., & Wold, S.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 1987-07
- Volume
- 30
- Issue
- 7
- Pages
- 1126-1135
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W2023306209
- Cited by
- 544
- References
- 0
- FWCI
- 6.59
- Type
- journal article
- Language
- en
- Open access
- closed
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- Hellberg, S., Sjoestroem, M., Skagerberg, B., & Wold, S. (1987). Peptide quantitative structure-activity relationships, a multivariate approach. Journal of Medicinal Chemistry. https://doi.org/10.1021/jm00390a003
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