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https://doi.org/10.37358/Rev.Chim.1949

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Revista de Chimie (Rev. Chim.), Year 2013, Volume 64, Issue 7,





Jianbo Tong, Yang Chen, Shuling Liu, Ting Che, Xiameng Xu
A Novel 3D Molecular Structural Characterization
Method Applied in QSAR Study

Abstract:

Three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structures of 37 anti-Tuberculosis drug. Here quantitative structure activity relationship (QSAR) models were built by partial least square regression (PLS) and multiple linear regression (MLR). The estimation stability and generalization ability of the model was strictly analyzed by both internal and external validations. The correlation coefficient (R2) of established MLR and PLS models, Leave-One-Out (LOO) Cross-Validation (CV), prediction values versus experimental ones of external samples were R2=0.939, QLOO2=0.906, Qext2=0.879 (MLR) and R2=0.848, QLOO2=0.805, Qext2=0.892 (PLS), respectively. The results exhibited both favorable estimation stability and good prediction capabilities. Thus, this developed 3D-HoVAIF could preferably express information related to biological activity of arylamide derivatives. Keywords: QSAR, three-dimensional holographic vector of atomic interaction field (3D-HoVAIF), arylamide derivatives, partial least square regression (PLS), multiple linear regression (MLR)


Issue: 2013, Volume 64, Issue 7
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