TABLE II.

Interaction energy (kcal/mol) MAE statistics by force-field and semi-empirical methods.

^aSSI MAE (dark by 1.0 kcal/mol) for subsets in residue classes cation, anion, polar, aliphatic, and aromatic (L to R).

^bSSI Errors with respect to benchmark within $\pm$4.0 kcal/mol. Guide lines are at 0.0, 0.3, 1.0, and 4.0 overbound (−) and underbound (+).

^cTotal database.

^dCharged block: union of +/+, +/−, −/−.

^ePolar-containing: union of +/pl, −/pl, pl/pl, pl/al, pl/ar.

^fNonpolar block: union of al/al, al/ar, ar/ar.

^gMissing 1 of 230 interactions.⁹³

^hMissing 1 of 1696 interactions.^93,94

ⁱMissing 5 of 3380 interactions.^93,94

^jMissing 2 of 230 interactions.⁹⁴