QSAR STUDY OF PEPTIDE DRUGS BY 3D-HoVAIF
J. Tong, J. Chang, L. Li, M. Bai
College of Chemistry and Chemical Engineering, Shaanxi University of Science & Technology, Xian, P.R. China
jianbotong@aliyun.com
Ключевые слова: peptide drugs, 3D-HoVAIF, QSAR, MLR, r
Страницы: 1332-1338
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ
Аннотация
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 (cross-validation) and r2 (test set validation). Moreover, the rm2 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.
DOI: 10.15372/JSC20150706 |
