The quantitative structure-activity relationship (QSAR) models describe the relationship between molecular structure and a certain biological activity of the molecule. The basic assumption is that the molecular structure of a compound contains information that determines its physical, chemical, and biological properties, and these physical and chemical properties further determine the biological activity of the compound. Furthermore, the molecular structure property data of the compound and its biological activity should also be related to some extent.
Figure 1. QSAR modeling.
2D-QSAR method is a drug design method that uses the overall structural properties of the molecule as a parameter to perform regression analysis on the physiological activity of the molecule to establish a model of the relationship between the chemical structure and the physiological activity. Commonly used two-dimensional QSAR models include hansch method, free-wilson method, molecular connection method, etc. The most famous and widely used method is the hansch method.
The research on two-dimensional QSAR focuses on two directions: the improvement of structural data and the optimization of statistical methods.
The structure data used in the traditional two-dimensional quantitative structure-activity relationship can often only reflect the properties of the whole molecule. By improving the structural parameters, the two-dimensional structure parameter becomes a development direction of the two-dimensional quantitative structure-activity relationship.
Introducing new statistical methods, such as genetic algorithms, artificial neural networks, partial least square regression, etc. and improving the predictive ability of QSAR models are the main development direction of 2D-QSAR.
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