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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

  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