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Vol. 26 No. 18 (2014): Vol 26 Issue 18

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Trend of Multi-Scale QSAR in Drug Design: A Review

https://doi.org/10.14233/ajchem.2014.18490
Lian Sheng Qiao
Research Center of TCM-information Engineering, Beijing University of Chinese Medicine, Beijing 100102, P.R. China
Yi-Lian Cai
Research Center of TCM-information Engineering, Beijing University of Chinese Medicine, Beijing 100102, P.R. China
Yu-Su He
Research Center of TCM-information Engineering, Beijing University of Chinese Medicine, Beijing 100102, P.R. China
Lu-Di Jiang
Research Center of TCM-information Engineering, Beijing University of Chinese Medicine, Beijing 100102, P.R. China
Xiao-Qian Huo
Research Center of TCM-information Engineering, Beijing University of Chinese Medicine, Beijing 100102, P.R. China
Yan-Ling Zhang
Research Center of TCM-information Engineering, Beijing University of Chinese Medicine, Beijing 100102, P.R. China

Corresponding Author(s) : Yan-Ling Zhang

collean_zhang@163.com

Asian Journal of Chemistry, Vol. 26 No. 18 (2014): Vol 26 Issue 18

Abstract

Quantitative structure-activity relationship (QSAR) is a common method for drug designing. The classification methods of conventional QSAR often consider the dimensions of research measures or the variety of biological activity. The research objects of traditional QSAR are always at the mesoscopic-scale. With the multi-scale development of drug, different strategies of QSAR should be adopted based on the characteristics of an object at a specific scale, which gradually caused the multi-scale development of QSAR in recent years. In this paper, a new classification method of multi-scale QSAR was presented and the existing six QSAR technologies were classified into three scales.Wherein, atom-based QSAR belongs to micro-scale, fragment-based QSAR and small molecular-based QSAR belong to mesoscopic-scale, while macroscopic-scale includes macromolecule-based QSAR, multi-target-based QSAR and cell-based QSAR.This paper hackles the basic concept, historical origins, mature technologies and recent research results of each multi-scale QSAR methods. Generally speaking, multi-scale QSAR is more applicable to QSAR model in today’s trends of drug design. And the new research ideas for further development of QSAR are presented in this review.

Keywords

QSAR Multi-scale Atom Fragment Multi-target Cell
Sheng Qiao, L., Cai, Y.-L., He, Y.-S., Jiang, L.-D., Huo, X.-Q., & Zhang, Y.-L. (2014). Trend of Multi-Scale QSAR in Drug Design: A Review. Asian Journal of Chemistry, 26(18), 5917–5922. https://doi.org/10.14233/ajchem.2014.18490
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