Validation results

The following page contains validation results for some of Chemaxon's calculator plugins:

• pKa validation results

• logP validation results

• Average molecular polarizability validation results

• 3D molecular polarizability validation results

• References
  

pKa validation results

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

Fig. 2 Distribution of the pK_a estimation error

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

logP validation results

Fig. 3 Predicted vs. experimental results of the log *P * calculation

Fig. 4 Distribution of the log *P * estimation error

Average molecular polarizability validation results

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

Table 1. Experimental vs predicted values

3D molecular polarizability validation results

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

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