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Table 4 Summed up ratios of bioactive molecules recovered with different RMSD values

From: Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

RMSD

N-aryl amides (272 molecules)

Phenylpyrroles (63 molecules)

MMFF94s

MMFF94s new

OPLS3

MMFF94s

MMFF94s new

OPLS3

< 0.5 Å

0.34

0.43

0.41

0.52

0.59

0.52

< 1.0 Å

0.85

0.89

0.89

0.87

0.90

0.83

< 1.5 Å

0.98

0.98

0.98

1.00

0.97

0.98

< 2.0 Å

0.99

0.98

0.99

1.00

0.98

1.00