The sequence of amino acids as the basis for the model of biological activity of peptides
© The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature 2021.
| Veröffentlicht in: | Theoretical chemistry accounts. - 1998. - 140(2021), 2 vom: 05., Seite 15 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2021
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| Zugriff auf das übergeordnete Werk: | Theoretical chemistry accounts |
| Schlagworte: | Journal Article Amino acid Index of ideality of correlation Monte Carlo method Peptide QSAR |
| Zusammenfassung: | © The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature 2021. The algorithm of building up a model for the biological activity of peptides as a mathematical function of a sequence of amino acids is suggested. The general scheme is the following: The total set of available data is distributed into the active training set, passive training set, calibration set, and validation set. The training (both active and passive) and calibration sets are a system of generation of a model of biological activity where each amino acid obtains special correlation weight. The numerical data on the correlation weights calculated by the Monte Carlo method using the CORAL software (http://www.insilico.eu/coral). The target function aimed to give the best result for the calibration set (not for the training set). The final checkup of the model is carried out with data on the validation set (peptides, which are not visible during the creation of the model). Described computational experiments confirm the ability of the approach to be a tool for the design of predictive models for the biological activity of peptides (expressed by pIC50) |
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| Beschreibung: | Date Revised 18.02.2022 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1432-881X |
| DOI: | 10.1007/s00214-020-02707-8 |