AD	applicability domain
CCC	concordance correlation coefficient
DFT	density functional theory
FXa	factor Xa
LOO	leave-one-out
MAE	mean absolute error
MARS	multivariate adaptive regression splines
MD	molecular dynamics
MLR	multiple linear regression
MM/GBSA	molecular mechanics generalized Born surface area
OPLS4	optimized potentials for liquid simulations 4
PRESS	predicted residual error sum of squares
QSAR	quantitative structure–activity relationship
RMSD	root mean square deviation
RMSE	root mean squared error
RMSEC	root mean squared error of calibration
RMSECV	root mean squared error of cross-validation
SAR	structure–activity relationship
SD	standard deviation
VIF	variance inflation factor
VSGB	variable dielectric generalized Born model
XP	extra precision