Validation results

pKa validation results

images/download/attachments/1806723/pKaCorr.png

Fig. 1 Predicted vs. experimental results of the pKa calculation

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Fig. 2 Distribution of the pKa estimation error

A study comparing various pKa calculation results versus the measured pKa values of compounds was published by John Manchester et al. Read the article here.

logP validation results

images/download/attachments/1806723/logPCorr.png

Fig. 3 Predicted vs. experimental results of the logP calculation

images/download/attachments/1806723/logPErrorDist.png

Fig. 4 Distribution of the logP estimation error

Average molecular polarizability validation results

images/download/attachments/1806723/MolPolCorr.png

Fig. 5 Predictied vs. experimental results of the polarizability prediction

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Table 1. Experimental vs predicted values

3D molecular polarizability validation results

images/download/attachments/1806723/3DMolPolCorr.png

Fig. 6 Predicted vs. experimental 3D molecular polarizability values

images/download/attachments/1806723/3DMolPolData.png

Table 2. Experimental 3D polarizability values

References

  1. PHYSPROP© database

  2. Klopman, G.; Li, Ju-Yun.; Wang, S.; Dimayuga, M.: J.Chem.Inf.Comput.Sci., 1994, 34, 752; doi

  3. Miller, K. J.; Savchik, J. A.: J.Am.Chem.Soc., 1979, 101, 7206-7213; doi

  4. Piet Th. van Duijnen.; Swart, M.: J.Phys.Chem. A, 1998, 102, 2399-2407; doi