|
Scoring function
|
N
1
|
R
p
2
|
R
s
3
|
SD
4
|
RMSEtest5
|
RMSEtrain6
|
|---|
|
BsN-Score::XARG
|
195
|
0.816
|
0.799
|
1.38
|
1.386
|
1.366
|
|
BgN-Score::XARG
|
195
|
0.804
|
0.798
|
1.42
|
1.449
|
1.403
|
|
RF::XARG
|
195
|
0.801
|
0.790
|
1.43
|
1.498
|
1.442
|
|
SNN-Score::X
|
195
|
0.675
|
0.685
|
1.76
|
1.760
|
1.704
|
|
X-Score::HMScore
|
195
|
0.644
|
0.705
|
1.83
|
1.865
|
1.730
|
|
DrugScoreCSD
|
195
|
0.569
|
0.627
|
1.96
|
-
|
-
|
|
SYBYL::ChemScore
|
195
|
0.555
|
0.585
|
1.98
|
-
|
-
|
|
DS::PLP1
|
195
|
0.545
|
0.588
|
2.00
|
-
|
-
|
|
GOLD::ASP
|
195
|
0.534
|
0.577
|
2.02
|
-
|
-
|
|
SYBYL::G-Score
|
195
|
0.492
|
0.536
|
2.08
|
-
|
-
|
|
DS::LUDI3
|
195
|
0.487
|
0.478
|
2.09
|
-
|
-
|
|
DS::LigScore2
|
193
|
0.464
|
0.507
|
2.12
|
-
|
-
|
|
GlidScore-XP
|
178
|
0.457
|
0.435
|
2.14
|
-
|
-
|
|
DS::PMF
|
193
|
0.445
|
0.448
|
2.14
|
-
|
-
|
|
GOLD::ChemScore
|
178
|
0.441
|
0.452
|
2.15
|
-
|
-
|
|
SYBYL::D-Score
|
195
|
0.392
|
0.447
|
2.19
|
-
|
-
|
|
DS::Jain
|
189
|
0.316
|
0.346
|
2.24
|
-
|
-
|
|
GOLD::GoldScore
|
169
|
0.295
|
0.322
|
2.29
|
-
|
-
|
|
SYBYL::PMF-Score
|
190
|
0.268
|
0.273
|
2.29
|
-
|
-
|
|
SYBYL::F-Score
|
185
|
0.216
|
0.243
|
2.35
|
-
|
-
|
- 1 Number of complexes in Cr with positive (favorable) binding scores using this SF [14].
- 2 R
p
is the Pearson correlation coefficient between predicted and measured BA values of complexes in Cr.
- 3 R
s
is the Spearman correlation coefficient between predicted and measured BA values of complexes in Cr.
- 4 SD is the standard deviation of errors between predicted and measured BA values of complexes in Cr based on Equation 3 in [15].
- 5 RMSE is the root-mean-square of errors between predicted and measured BA values of the test complexes in Cr. Test RMSE is not available for conventional SFs except for X-Score::HMScore that we have re-constructed.
- 6 RMSE is the root-mean-square of errors between predicted and measured BA values of out-of-sample complexes in the training set Pr. Training RMSE is not available for conventional SFs except for X-Score::HMScore that we have re-constructed.
