. 2022 Nov 9;62(22):5622–5633. doi: 10.1021/acs.jcim.2c01153

Table 3. Performance of Parsley and BespokeFit Parameters on the TYK2 Dataset, Relative to the Default QC Scans^a.

force field	Max RMSD (Å)	RMSE (kcal/mol)
OpenFF 1.3.0	0.561_0.435^0.698	1.097_0.89^1.328
BespokeFit (GFN2-xTB)	0.375_0.28^0.487	0.792_0.701^0.896
BespokeFit (ANI2x//GFN2-xTB)	0.344_0.259^0.442	0.744_0.635^0.875
BespokeFit (B3LYP-D3BJ/DZVP//GFN2-xTB)	0.330_0.273^0.388	0.604_0.530^0.697
BespokeFit (B3LYP-D3BJ/DZVP)	0.311_0.251^0.378	0.289_0.235^0.352

Methods in parentheses indicate the reference data used for fitting, where the notation “x//y” indicates that single-point calculations were performed with method x, using geometries optimized with method y.

Table 3. Performance of Parsley and BespokeFit Parameters on the TYK2 Dataset, Relative to the Default QC Scansa.

Table 3. Performance of Parsley and BespokeFit Parameters on the TYK2 Dataset, Relative to the Default QC Scans^a.