Table 4.
Method | OAH |
OAMe |
||||||
---|---|---|---|---|---|---|---|---|
RMSEo | mo | τ o | RMSEo | mo | τ o | |||
Null1a | 1.7 (1.6 ± 0.6) | – | – | – | 1.1 (1.1 ± 0.3) | – | – | – |
Null2b | 1.7 (1.9 ± 0.5) | 0.4 (0.4 ± 0.3) | 0.8 (0.4 ± 4.5) | 0.4 (0.3 ± 0.3) | 3.1 (3.1 ± 0.8) | 0.7 (0.6 ± 0.2) | −1.5 (−1.6 ± 1.0) | −0.8 (−0.6 ± 0.2) |
APR-OPC | 0.7 (0.7 ± 0.2) | 0.9 (0.7 ± 0.3) | 1.1 (1.2 ± 2.7) | 0.6 (0.5 ± 0.3) | 1.6 (1.6 ± 0.6) | 0.9 (0.9 ± 0.2) | 2.2 (1.9 ± 0.7) | 0.9 (0.7 ± 0.2) |
APR-TIP3P | 0.8 (0.8 ± 0.2) | 1.0 (0.9 ± 0.2) | 1.4 (1.5 ± 0.9) | 0.6 (0.5 ± 0.3) | 0.9 (0.9 ± 0.3) | 0.9 (0.9 ± 0.1) | 1.6 (1.5 ± 0.4) | 0.9 (0.7 ± 0.2) |
BEDAM | 4.8 (4.7 ± 0.9) | 0.0 (0.1 ± 0.2) | −0.5 (0.2 ± 18.5) | −0.1 (0.0 ± 0.3) | 3.9 (3.8 ± 0.7) | 0.4 (0.5 ± 0.3) | 2.7 (2.1 ± 2.4) | 0.3 (0.3 ± 0.4) |
DFT/TPSS-cc | 5.7 (5.6 ± 1.3) | 0.2 (0.4 ± 0.3) | 1.7 (3.7 ± 9.1) | 0.5 (0.4 ± 0.3) | 4.8 (4.7 ± 0.8) | 0.7 (0.7 ± 0.2) | 4.1 (3.9 ± 2.4) | 0.3 (0.3 ± 0.4) |
DFT/TPSS-nc | 4.4 (4.3 ± 0.7) | 0.5 (0.6 ± 0.3) | 2.2 (2.0 ± 5.8) | 0.3 (0.3 ± 0.4) | 6.5 (6.4 ± 1.3) | 0.4 (0.5 ± 0.3) | 3.9 (2.7 ± 4.3) | 0.3 (0.3 ± 0.4) |
DLPNO-CCSD(T)c | 7.0 (6.9 ± 1.3) | 0.5 (0.5 ± 0.3) | 3.3 (1.8 ± 9.9) | 0.3 (0.3 ± 0.4) | 7.6 (7.4 ± 1.7) | 0.3 (0.4 ± 0.3) | 3.7 (2.2 ± 5.4) | 0.2 (0.2 ± 0.4) |
Metadynamics | 0.7 (0.9 ± 0.3) | 0.9 (0.7 ± 0.3) | 1.2 (1.1 ± 1.9) | 0.6 (0.4 ± 0.3) | 1.2 (1.6 ± 0.5) | 0.3 (0.3 ± 0.3) | 0.6 (0.8 ± 1.1) | 0.3 (0.3 ± 0.3) |
MMPBSA-GAFF | 1.8 (1.8 ± 0.3) | 0.5 (0.5 ± 0.3) | 1.0 (1.3 ± 5.4) | 0.5 (0.4 ± 0.4) | 3.9 (3.7 ± 1.2) | 0.4 (0.5 ± 0.3) | −1.7 (−1.2 ± 1.9) | −0.3 (−0.3 ± 0.4) |
MovTyp-1d | 0.8 (0.7 ± 0.2) | 0.8 (0.7 ± 0.3) | 1.0 (0.9 ± 2.4) | 0.5 (0.4 ± 0.4) | 3.1 (2.9 ± 1.0) | 0.7 (0.6 ± 0.3) | −1.5 (−1.3 ± 0.9) | −0.5 (−0.4 ± 0.4) |
MovTyp-2d | 1.2 (1.2 ± 0.2) | 0.8 (0.7 ± 0.3) | 1.2 (1.4 ± 4.2) | 0.9 (0.8 ± 0.2) | 3.5 (3.4 ± 1.0) | 0.5 (0.5 ± 0.3) | −1.7 (−1.5 ± 1.3) | −0.5 (−0.4 ± 0.4) |
TI-ps | 0.8 (1.3 ± 0.4) | 0.8 (0.7 ± 0.2) | 1.0 (1.6 ± 3.6) | 0.7 (0.5 ± 0.3) | 3.0 (3.1 ± 1.1) | 0.2 (0.3 ± 0.3) | −0.8 (−0.4 ± 1.8) | −0.2 (−0.1 ± 0.4) |
TI-raw | 1.7 (1.9 ± 0.5) | 0.5 (0.5 ± 0.3) | 1.0 (1.7 ± 4.6) | 0.6 (0.4 ± 0.3) | 2.7 (2.8 ± 1.1) | 0.1(0.4 ± 0.3) | −0.6 (−0.2 ± 1.7) | −0.2 (−0.1 ± 0.4) |
HBAR | 1.7 (1.7 ± 0.5) | 0.2 (0.4 ± 0.3) | 0.3 (0.7 ± 4.8) | 0.5 (0.4 ± 0.3) | 3.0 (2.9 ± 1.0) | 0.2 (0.4 ± 0.3) | −0.9 (−0.4 ± 1.5) | −0.1 (−0.1 ± 0.4) |
HBAR-ps | 1.3 (1.3 ± 0.3) | 0.4 (0.6 ± 0.2) | 0.4 (0.8 ± 2.2) | 0.6 (0.5 ± 0.3) | 3.0 (2.9 ± 1.0) | 0.2 (0.4 ± 0.3) | −0.9 (−0.4 ± 1.5) | −0.1 (−0.1 ± 0.4) |
HBAR-ps1 | 1.2 (1.2 ± 0.4) | 0.5 (0.6 ± 0.2) | 0.5 (1.0 ± 2.0) | 0.6 (0.6 ± 0.3) | 3.2 (3.2 ± 1.0) | 0.2 (0.4 ± 0.3) | −1.1 (−0.6 ± 1.6) | −0.2 (−0.2 ± 0.4) |
HBAR-ps2 | 1.5 (1.5 ± 0.4) | 0.3 (0.4 ± 0.2) | 0.3 (0.7 ± 1.8) | 0.5 (0.4 ± 0.3) | 1.9 (2.0 ± 0.5) | 0.0 (0.3 ± 0.3) | −0.1 (0.2 ± 1.1) | −0.1 (0.0 ± 0.4) |
SOMD-1 | 0.8 (1.0 ± 0.4) | 0.9 (0.7 ± 0.3) | 1.3 (1.1 ± 1.6) | 0.5 (0.4 ± 0.4) | 0.7 (0.8 ± 0.3) | 0.8 (0.7 ± 0.3) | 1.1 (1.0 ± 0.5) | 0.5 (0.5 ± 0.3) |
SOMD-2 | 0.9 (1.0 ± 0.3) | 0.9 (0.8 ± 0.3) | 1.4 (1.1 ± 1.6) | 0.5 (0.4 ± 0.4) | 0.7 (0.8 ± 0.3) | 0.8 (0.7 ± 0.3) | 1.1 (1.0 ± 0.5) | 0.6 (0.5 ± 0.3) |
SOMD-3 | 1.0 (1.1 ± 0.3) | 0.9 (0.7 ± 0.3) | 1.3 (1.0 ± 1.7) | 0.3 (0.3 ± 0.4) | 0.7 (0.8 ± 0.3) | 0.8 (0.7 ± 0.3) | 1.1 (1.0 ± 0.5) | 0.6 (0.5 ± 0.3) |
SOMD-4 | 9.5 (9.5 ± 1.5) | 0.4 (0.4 ± 0.3) | 3.6 (3.5 ± 30.8) | 0.5 (0.4 ± 0.3) | 10.0 (9.9 ± 1.5) | 0.0 (0.3 ± 0.3) | −1.4 (−0.5 ± 7.1) | 0.1 (0.1 ± 0.4) |
TI/BAR | 1.0 (1.2 ± 0.4) | 0.6 (0.6 ± 0.2) | 0.6 (1.1 ± 2.5) | 0.9 (0.6 ± 0.3) | – | – | – | – |
MMPBSA-OPLS | – | – | – | – | 3.4 (3.2 ± 1.1) | 0.7 (0.6 ± 0.3) | −1.7 (−1.4 ± 1.0) | −0.6 (−0.4 ± 0.3) |
The values before the parentheses are error metrics computed from the original data offset by the MSE. The mean values and uncertainties inside the parentheses were obtained through resampling the original data using replacement. The offset error metrics RMSEo, , mo and τo are provided
Null1 model with a constant value 0.0 kcal/mol and no computational uncertainties
Null2 model based on the linear regression equation ΔG = −1.11 × number of heavy atoms + 5.06 kcal/mol (based on SAMPL4 OA data); SEM was set to 1.0 kcal/mol
Computational uncertainties were not reported
Computational uncertainties were not reported