Table 3 Comparisons of mean absolute deviation (MAD), maximum absolute deviation (XAD), mean relative absolute deviation (MRAD), and maximum relative absolute deviation (XRAD) between the experimental solvation free energies of the molecules in the test set and those calculated with various solvation models
Solvation model | MAD | XAD | MRAD | XRAD |
|---|---|---|---|---|
(kcal/mol) | (kcal/mol) | (%) | (%) | |
23 atom types without self-solvation term | 1.72 | 4.88 | 32.40 | 303.25 |
37 atom types without self-solvation term | 1.32 | 4.06 | 31.85 | 171.83 |
23 atom types with self-solvation term | 1.43 | 3.80 | 28.19 | 221.76 |
37 atom types with self-solvation term | 1.17 | 2.09 | 20.64 | 90.73 |