A Novel 3D Molecular Structural Characterization Method Applied in QSAR Study

作者：Tong Jianbo^*; Chen Yang; Liu Shuling; Che Ting; Xu Xiameng

来源：Revista de Chimie, 2013, 64(7): 707-712.

• QSAR
• three-dimensional holographic vector of atomic interaction field (3D-HoVAIF)
• arylamide derivatives
• partial least square regression (PLS)
• multiple linear regression (MLR)

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 (R-2) of established MLR and PLS models, Leave-One-Out (LOO) Cross-Validation (CV), prediction values versus experimental ones of external samples were R-2=0.939, Q(LOO)(2)=0.906, Q(ext)(2)=0.879 (MLR) and R-2=0.848, Q(LOO)(2)=0.805, Q(ext)(2)=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.

• 出版日期2013-7
• 单位陕西科技大学