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QSAR study of peptide drugs by 3D-HoVAIF

  • Structure of Organic Compounds: Calculations and Experiments
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Abstract

By applying a three-dimensional holographic vector of the atomic interaction field (3D-HoVAIF) to express the structure of three classical peptide drugs, quantitative structure activity relationship (QSAR) models are built by the multiple linear regression. The accuracy of the proposed model is illustrated using Q 2LOO (cross-validation) and r 2 (test set validation). Moreover, the r 2m metrics is used to further refine the predictive ability of the developed QSAR models. The results show that 3D-HoVAIF, due to the high predictive ability, offers a useful alternative to the costly and time-consuming experiments determining the bioactivity of peptide drugs.

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Shaanxi University of Science & Technology, Xian, P. R. China

    J. Tong, J. Chang, L. Li & M. Bai

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  1. J. Tong
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  2. J. Chang
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  3. L. Li
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  4. M. Bai
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Correspondence to J. Tong.

Additional information

Original Russian Text © 2015 J. Tong, J. Chang, L. Li, M. Bai.

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 56, No. 7, pp. 1332-1338, November-December, 2015.

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Tong, J., Chang, J., Li, L. et al. QSAR study of peptide drugs by 3D-HoVAIF. J Struct Chem 56, 1268–1274 (2015). https://doi.org/10.1134/S0022476615070069

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  • DOI: https://doi.org/10.1134/S0022476615070069

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