QSAR study of peptide drugs by 3D-HoVAIF |
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Authors: | J Tong J Chang L Li M Bai |
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Institution: | 1.College of Chemistry and Chemical Engineering,Shaanxi University of Science & Technology,Xian,P. R. China |
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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 LOO 2 (cross-validation) and r 2 (test set validation). Moreover, the r m 2 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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