Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s

Table 1 Summed up ratio of bioactive molecules recovered with varying RMSD thresholds for different force fields

RMSD	Platinum Diverse Dataset 2017_01 (2581 molecules)
RMSD	MMFF94s	OPLS3	MM2
< 0.5 Å	0.53	0.55	0.43
< 1.0 Å	0.89	0.90	0.81
< 1.5 Å	0.98	0.97	0.92
< 2.0 Å	0.99	0.99	0.96
Failure rate (%)	0.8	0.8	9.7

Note that the original Platinum Diverse Dataset 2017_01 consists of 2859 molecules. The 2581 molecules correspond to the subset that could successfully be processed by all three force fields. The failure rate indicates the percentage of the structure of the total dataset that could not be processed by the force field

ISSN: 1758-2946