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QSAR studies of antituberculosis drug using three-dimensional structure descriptors

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Abstract

A newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structures of 28 arylamide derivatives as antituberculosis drug. Here, a quantitative structure activity relationship model was built by partial least square regression (PLS). The estimation stability and generalization ability of the model was strictly analyzed by both internal and external validations. The correlation coefficients of established PLS model (R 2), leave-one-out cross-validation (Q 2LOO ), and predicted values versus experimental ones of external samples (Q 2ext ) were 0.800, 0.778 and 0.821, respectively. The results of PLS exhibited both favorable estimation stability and good prediction capability. Thus, this newly developed 3D-HoVAIF could preferably express information related to biological activity of arylamide derivatives.

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Acknowledgments

The authors appreciate the financial support from the National Natural Science Funds of China (21275094), the Scientific Research Planning Program of the Education Department of Shaanxi Province (12JK0629), and the Graduate Innovation Fund of Shaanxi University of Science and Technology.

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Shaanxi University of Science & Technology, Xi’an, 710021, People’s Republic of China

    Jianbo Tong, Yang Chen, Shuling Liu & Xiameng Xu

  2. Key Laboratory of Auxiliary Chemistry & Technology for Chemical Industry, Ministry of Education, Shaanxi University of Science & Technology, Xi’an, 710021, People’s Republic of China

    Jianbo Tong, Yang Chen, Shuling Liu & Xiameng Xu

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  1. Jianbo Tong
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  2. Yang Chen
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  3. Shuling Liu
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  4. Xiameng Xu
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Correspondence to Jianbo Tong.

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Tong, J., Chen, Y., Liu, S. et al. QSAR studies of antituberculosis drug using three-dimensional structure descriptors. Med Chem Res 22, 4946–4952 (2013). https://doi.org/10.1007/s00044-013-0502-y

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  • DOI: https://doi.org/10.1007/s00044-013-0502-y

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