Quantitative Structure-Property Relationship Analysis

QSPR methods are based on the hypothesis that changes in the structure are reflected in changes in observed macroscopic properties of materials. The basic strategy of QSPR analysis is to find optimum statistical correlations, which can then be used for 

Series of glasses with known macroscopic properties of interest 

The process of constructing a QSPR model includes the following steps, summarized in Fig.5.1 (1) selection of a data set (2) generation of various structural descriptors by means of MD simulations application of variable selection or/and data reduction methods on the calculated descriptors in order to identify a small subset of these descriptors that are relevant to the macroscopic material properties being modeled (in some cases this step may not be required) (3) generation of linear/multilinear or non-Unear relationship between the descriptors and the global material property (4) validation of the model to assess its reliability, robustness, predictivity, and domain of applicability. 

The key requirement for QSPR modeling is a reliable data set of glasses whose macroscopic properties of interest are known and microscopic structures can be reasonably well-defined by computational simulations. This is termed training data. 

The use of heterogeneous experimental data from different sources and laboratories can affect the quality of QSPR models, by increasing the noise in the modeled response, thus affecting the stability and predictivity of models. Other potential obstacle in the development of robust, predictive, and reliable models is the insufficient data size (the range of composition is limited by the occurrence of crystallization. 

---

Quantitative Structure-Property Relationship Analysis of Drugs Pharmacokinetics Within the Framework of Biopharmaceutics Classification System Using Simplex Representation of Molecular Structure... 

Quantitative Structure-Property Relationship Analysis. Table 14.9 (continued)... 

Generalized Formalism of Three-Dimensional Quantitative Structure-Property Relationship Analysis for Flexible Molecules Using Tensor Representation. 

L. Linati, G. Lusvardi, G. Malavasi, L. Menabue, M.C. Menziani, P. Mustarelli, U. Segre, Qualitative and quantitative structure-property relationships analysis of multicomponent potential bioglasses. J. Phys. Chem. B 109(11), 4989 998 (2005)... 

---