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. 2012 Mar 21;7(3):e33728. doi: 10.1371/journal.pone.0033728

Table 1. DockScore and related attributes of Sacracatinib and top three TCM candidates calculated by Discovery Studio 2.5 (D.S. 2.5).

Name Ligand Internal Energy Binding Energy Dock Score
Isopraeroside IV −42.52 −63.39 97.28
9HFG −35.33 −60.24 93.12
Aurantiamide −37.24 −57.12 83.02
Saracatinib* 34.20 −60.81 27.09

Candidates ranked by Dock Score.

*

Control.

9HFG: 9alpha-hydroxyfraxinellone-9-O-beta-D-glucoside.