Skip to main content
. Author manuscript; available in PMC: 2016 Jan 1.
Published in final edited form as: Comb Chem High Throughput Screen. 2015;18(3):296–304. doi: 10.2174/1386207318666150305144015

Figure 1.

Figure 1

The workflow. 140 drug-HLA associations including 17 single-component drugs and 74 Class I HLAs were collected from PubMed using 3 criteria. The drug structures were harvested from DrugBank and HLA structures were either crystal structures directly from Protein Data Bank by selecting the best resolutions or modelled from related crystal structures with highest identities. The entire HLA binding groove was set as the binding pocket and the cross-docking between 17 drugs and 74 HLAs was performed using AutoDock Vina.