Test results of prediction tools

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

pK_a experimental¹ vs. pK_a predicted

Distribution of pK_a estimation error

logP experimental ² vs. logP predicted

Experimental ³ vs. predicted molecular polarizability

Experimental ³ and predicted data

Experimental ⁴ vs. predicted molecular polarizability

Experimental ⁴ and predicted data

5. References

1. PHYSPROP^© DATABASE
2. Klopman, G.; Li, Ju-Yun.; Wang, S.; Dimayuga, M.: J.Chem.Inf.Comput.Sci., 1994, 34, 752
3. Miller, K. J.; Savchik, J. A.: J.Am.Chem.Soc., 1979, 101, 7206
4. Piet Th. van Duijnen.; Swart, M.: J.Phys.Chem. A, 1998, 102, 2399

6. Notes

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