Table 2 DS and eM scores reported as absolute values for abacavir—B*57:01 docking with crystals 3VRI, 3VRJ, and 3UPR in the presence and absence of peptides P1, P2, and P3 using the SP and XP scoring functions
From: Adverse drug reactions triggered by the common HLA-B*57:01 variant: a molecular docking study
| Â | 3VRI | 3VRJ | 3UPR | |||
|---|---|---|---|---|---|---|
(−) P1 | (+) P1 | (−) P2 | (+) P2 | (−) P3 | (+) P3 | |
SP | ||||||
 Docking (kcal/mol) | −8.27 | −10.46 | −8.46 | −9.64 | −8.24 | −9.51 |
 eModel (kcal/mol) | −62.7 | −78.5 | −64.3 | −79.8 | −65.3 | −78.3 |
XP | ||||||
 Docking (kcal/mol) | −7.99 | −10.35 | −7.38 | −9.06 | −7.77 | −9.22 |
 eModel (kcal/mol) | −58.0 | −74.9 | −65.0 | −76.5 | −62.4 | −78.9 |