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Fig. 8 | Journal of Cheminformatics

Fig. 8

From: Adverse drug reactions triggered by the common HLA-B*57:01 variant: virtual screening of DrugBank using 3D molecular docking

Fig. 8

Glide measured DS of abacavir (DB01048) and seven proposed HLA-B*57:01 active compounds proposed by Metushi et al. from the ZINC database. The seven Metushi et al. compounds are: Acyclovir (DB00787), arranon (DB01280 or nelarabine), bohemine, cladribine (DB00242), minoxidil (DB00350), roscovitine, and sangivamycin. Measured DS are reported as boxplots with superimposed 1D-vertical scatter plots with applied horizontal jitter to prevent datapoint overlap. Each data point is color coded per the condition of docking: SP without peptide (salmon), PDB: 3VRI), SP with P1 (gold), XP with P1 (olive green), SP with P2 (green), XP with P2 (turquoise), SP with P3 (light blue), XP with P3 (blue), SP with P4 (purple), and XP with P4 (pink). Peptide P1 corresponds to crystal 3VRI, P2 corresponds to crystal 3VRJ, P3 corresponds to crystal 3UPR, and P4 corresponds to crystal 5U98. The DS threshold (DS ≤ −7 kcal/mol) is marked as a black line on the plot

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