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Bootstrap statistical comparison between predicted and molecular dynamics non-polar hydration free energies for neutral molecules (Mobley dataset).
| ΔGNP
| |||||
|---|---|---|---|---|---|
| Slope | y-intercept | R2 | RMSE | MUE | |
| PSE-3 | 2.5(4) | 16.8(7) | 0.0949(8) | 20.473(8) | 19.693(8) |
| UC-PSE-3 | 0.64(3) | 0.37(5) | 0.542(1) | 0.5849(7) | 0.4605(5) |
| NgB-PSE-3 | 0.99(2) | 0.02(4) | 0.7932(8) | 0.3571(6) | 0.2456(4) |
| PC+/3D-RISM-PSE-3 | 0.56(2) | −0.01(3) | 0.7289(9) | 0.9321(5) | 0.8529(5) |
