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Table 1 Fraction (%) of ligands similar to the reference crystal pose based on RMSD

From: Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

#RotB #Compounds 0–0.5 Å (%) 0–1 Å (%)
OPLS3 OPLS 2005 MMFFs AMBER* OPLS3 OPLS 2005 MMFFs AMBER*
0 34 100 97 100 100 100 100 100 100
1 77 92 86 88 91 100 99 100 100
2 59 81 68 76 73 98 93 97 97
3 95 69 60 58 77 99 94 92 99
4 131 68 47 53 56 95 86 90 94
5 87 53 38 36 34 97 86 90 84
6 77 30 27 22 26 84 83 79 78
7 47 13 11 13 4 77 66 64 59
8 52 6 6 6 4 62 62 63 54
9 30 0 7 0 0 48 47 43 45
10 18 6 0 6 6 56 44 50 44
11–15 102 0 1 1 0 32 30 28 31