Computational Elucidation of Structural Basis for Ligand Binding with Leishmania donovani Adenosine Kinase

Table 1

Docking scores of top-hit ligands predicted from different structures.

Hits	Structure^a	Glide score	GOLD score	FlexX score
O1		−10.92	45.24	−32.42
O2		−11.12	42.36	−31.83
O3		−11.18	45.90	−32.81
O4		−10.55	49.53	−33.43
O5		−10.04	47.43	−28.99
O6		−11.76	49.98	−32.01
N1		−14.5	58.81	−32.01
N2		−9.2	60.36	−23.63

aThe structures have been generated using ACD/ChemSketch (http://www.acdlabs.com/).