Test results of prediction tools

1. Test of pK_a prediction
• pK_a predicted vs. pK_a experimental
• Distribution of pK_a estimation error
2. Test of logP prediction
• logP predicted vs. logP experimental
• Distribution of logP estimation error
3. Test of average molecular polarizability prediction
• Experimental vs. predicted molecular polarizability
• Experimental and predicted data
4. Test of 3D molecular polarizability prediction
• Predicted vs. experimental molecular polarizability
• Experimental and predicted data
5. References
6. Notes

1. Test of pK_a prediction

pK_a predicted vs. pK_a experimental1

Distribution of pK_a estimation error

logP predicted vs. logP experimental2

3. Test of average molecular polarizability prediction

Experimental3 vs. predicted molecular polarizability

Experimental3 and predicted data

4. Test of 3D1 molecular polarizability prediction

Predicted vs. experimental4molecular polarizability

Experimental4 and predicted data

5. Comparative evaluation of pK_a estimation methods

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

6. 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

7. Notes

1. 3D geometries of molecules were generated with Marvin.