Table 4.
Enrichment factors calculated at 1% [EF(1)] and 2% [EF(2)] (in parenthesis) for AutoDock Vina and QM docking scoring.
| Receptor | AD Vina | QMDS1 | QMDS1d | QMDS2 | QMDS2d |
|---|---|---|---|---|---|
| CDK2 | 8.0(5.0) | 24.2(15.1) | 26.2(18.1) | 26.3(16.2) | 26.3(18.2) |
| ESR1 | 16.5(11.0) | 36.4(26.1) | 30.6(22.4) | 44.0(29.2) | 43.2(26.4) |
| COX1 | 1.3(0.7) | 2.8(2.8) | 3.5(3.9) | 2.8(1.4) | 3.5(3.5) |
| NRAM | 0. (0.) | 9.3(8.7) | 9.3(10.2) | 21.4(15.8) | 21.4(16.3) |
| HSP90a | 0. (0.) | 15.3(11.9) | 16.7(11.9) | 28.3(16.1) | 31.1(16.1) |
| HSP90aa | 0. (0.) | 14.1(10.5) | 15.2(10.5) | 23.3(14.5) | 26.8(14.0) |
| HXK4 | 1.1(1.1) | 11.4(7.9) | 9.1(6.2) | 15.6(8.8) | 15.6(9.9) |
| FA7 | 20.2(20.2) | 49.0(42.5) | 47.0(42.5) | 54.0(41.0) | 52.0(41.0) |
| KITH | 35.1(21.1) | 35.4(23.8) | 31.7(22.9) | 34.1(24.2) | 30.5(26.9) |
| FABP4 | 31.9(16.0) | 33.9(18.9) | 36.2(20.9) | 32.8(18.6) | 32.8(23.0) |
| PA2GA | 2.0(2.0) | 6.5(7.5) | 10.9(8.6) | 18.2(12.9) | 16.1(12.9) |
a
Excluding the macrocycle containing molecules for calculating the EF.