Applications of conceptual density functional theory in reference to quantitative structure–activity / property relationship

Figures & data

Figure 1. Schematic portrayal of QSAR methodology.

Figure 2. QSAR development process.

Figure 3. Different kinds of QSAR techniques.

Figure 4. Steps in the development of the MLR model.

Figure 5. Schematic representations of classification-based models.

Figure 6. Steps involved in the FFBPNN.

Figure 7. Development process of GRNN model.

Figure 8. Framework of SVR process.

Figure 9. Schematic diagram of Double cross-validation algorithm by De et al. [245].

Figure 10. Activities of descriptors.

Figure 11. Computed electrophilicity index (in au) of 74 elements of the periodic table by Tandon et al. [386].

P. De, S. Kar, P. Ambure and K. Roy, Arch. Toxicol. 96 (5), 1279–1295 (2022). doi:10.1007/s00204-022-03252-y

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H. Tandon, T. Chakraborty and V. Suhag, J. Math. Chem. 58, 2188–2196 (2020). doi:10.1007/s10910-020-01176-5

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Data availability statement

The data generated during the study are available from the corresponding author upon reasonable request.