HIV protease (N= 112) | Trypsin (N= 73) | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
Scoring function | R p 1 | R s 2 | SD 3 | RMSE4 | D5 | Scoring function | R p 1 | R s 2 | SD 3 | RMSE4 | D5 |
X-Score::HPScore | 0.341 | 0.339 | 1.54 | 1.509 | N | SYBYL::ChemScore | 0.829 | 0.773 | 0.95 | - | U |
BsN::XARG | 0.290 | 0.230 | 1.56 | 1.705 | Y | DS::Ludi2 | 0.823 | 0.791 | 0.96 | - | U |
RF::XARG | 0.289 | 0.219 | 1.519 | 1.719 | Y | X-Score::HSScore | 0.817 | 0.824 | 0.97 | 1.401 | N |
BgN-Score::XARG | 0.287 | 0.209 | 1.58 | 1.860 | Y | DS::PLP2 | 0.797 | 0.774 | 1.02 | - | U |
SYBYL::ChemScore | 0.255 | 0.228 | 1.58 | - | U | BgN-Score::XAR | 0.776 | 0.719 | 1.06 | 1.070 | Y |
DrugScore::PairSurf | 0.225 | 0.170 | 1.59 | - | U | RF::XAR | 0.774 | 0.753 | 1.07 | 1.133 | Y |
DS::PMF04 | 0.183 | 0.200 | 1.61 | - | U | BsN-Score::AR | 0.766 | 0.709 | 1.08 | 1.119 | Y |
SNN-Score::X | 0.039 | 0.048 | 1.64 | 2.255 | Y | SNN-Score::X | 0.735 | 0.672 | 1.14 | 1.209 | Y |
RF::XARG | 0.964 | 0.975 | 0.44 | 0.588 | N | BsN-Score::XARG | 0.937 | 0.920 | 0.59 | 0.678 | N |
BsN-Score::XARG | 0.918 | 0.922 | 0.64 | 0.710 | N | RF::XARG | 0.934 | 0.08 | 0.60 | 0.657 | N |
BgN-Score::XARG | 0.848 | 0.808 | 1.02 | 1.024 | N | BgN-Score::XARG | 0.892 | 0.848 | 0.76 | 0.805 | N |
SNN-Score::X | 0.748 | 0.716 | 1.08 | 1.085 | N | SNN-Score::X | 0.829 | 0.789 | 0.940 | 0.957 | N |
Carbonic anhydrase ( N = 44) | Thrombin ( N = 38) | ||||||||||
Scoring function | R p 1 | R s 2 | SD 3 | RMSE 4 | D 5 | Scoring function | R p 1 | R s 2 | SD 3 | RMSE 4 | D 5 |
DS::PLP2 | 0.800 | 0.772 | 0.84 | - | U | SNN-Score::X | 0.756 | 0.704 | 1.38 | 1.433 | Y |
SYBYL::G-Score | 0.706 | 0.646 | 0.99 | - | U | BgN-Score::XARG | 0.722 | 0.726 | 1.48 | 1.552 | Y |
SYBYL::ChemScore | 0.699 | 0.631 | 1.00 | - | U | BsN-Score::XARG | 0.699 | 0.637 | 1.58 | 1.603 | Y |
BsN-Score::X | 0.674 | 0.434 | 1.03 | 3.418 | Y | RF::XARG | 0.697 | 0.693 | 1.52 | 1.674 | Y |
SNN-Score::X | 0.631 | 0.451 | 1.08 | 3.561 | Y | DS::PLP1 | 0.667 | 0.672 | 1.58 | - | U |
SYBYL::PMF-Score | 0.627 | 0.618 | 1.09 | - | U | SYBYL::G-Score | 0.667 | 0.626 | 1.58 | - | U |
BgN-Score::XA | 0.625 | 0.423 | 1.09 | 3.642 | Y | X-Score::HSScore | 0.666 | 0.586 | 1.58 | 1.737 | N |
RF::XARG | 0.601 | 0.374 | 1.11 | 3.393 | Y | DrugScore::Pair | 0.651 | 0.622 | 1.61 | - | U |
BsN-Score::XARG | 0.948 | 0.921 | 0.44 | 1.004 | N | BsN-Score::XARG | 0.913 | 0.938 | 0.86 | 1.155 | N |
RF::XARG | 0.910 | 0.860 | 0.57 | 1.140 | N | RF::XARG | 0.910 | 0.934 | 0.86 | 1.125 | N |
BgN-Score::XARG | 0.884 | 0.766 | 0.65 | 1.320 | N | BgN-Score::XARG | 0.858 | 0.876 | 1.08 | 1.320 | N |
SNN-Score::X | 0.652 | 0.310 | 1.05 | 1.687 | N | SNN-Score::X | 0.761 | 0.756 | 1.37 | 1.374 | N |