Table 1.
Success rates of MM/PBSA and MM/GBSA considering one to five best scored conformations
| Success rate (%) | |||||
|---|---|---|---|---|---|
| Scoring functions | Best 1 | Best two | Best three | Best four | Best five |
| MM/GBSA (igb=1, εin=1) | 64.3(63/98) | 78.6(77/98) | 85.7(84/98) | 85.8(84/98) | 88.8(87/98) |
| MM/GBSA (igb=1, εin=2) | 67.3(66/98) | 76.5(75/98) | 82.7(81/98) | 84.7(83/98) | 85.7(84/98) |
| MM/GBSA (igb=1, εin=4) | 54.1(53/98) | 69.4(68/98) | 71.4(70/98) | 76.5(75/98) | 77.6(76/98) |
| MM/GBSA (igb=2, εin=1) | 62.2(61/98) | 77.6(76/98) | 84.7(83/98) | 86.7(85/98) | 88.8(87/98) |
| MM/GBSA (igb=2, εin=2) | 69.4(68/98) | 76.5(75/98) | 82.7(81/98) | 83.7(82/98) | 85.7(84/98) |
| MM/GBSA (igb=2, εin=4) | 58.2(57/98) | 71.4(70/98) | 73.5(72/98) | 75.5(74/98) | 77.6(76/98) |
| MM/GBSA (igb=5, εin=1) | 31.6(31/98) | 49.0(48/98) | 56.1(55/98) | 60.2(59/98) | 65.3(64/98) |
| MM/GBSA (igb=5, εin=2) | 39.8(39/98) | 55.1(54/98) | 59.2(58/98) | 66.3(65/98) | 69.4(68/98) |
| MM/GBSA (igb=5, εin=4) | 43.9(43/98) | 55.1(54/98) | 63.3(62/98) | 68.4(67/98) | 75.5(74/98) |
| MM/PBSA (εin=1) | 38.8(38/98) | 43.9(43/98) | 50.0(49/98) | 50.0(50/98) | 53.1(52/98) |
| MM/PBSA (εin=2) | 56.1(55/98) | 56.1(55/98) | 60.2(59/98) | 66.3(65/98) | 68.4(67/98) |
| MM/PBSA (εin=4) | 50.0(49/98) | 63.3(62/98) | 69.7(69/99 | 75.5(74/98) | 79.6(78/98) |