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Figure 1:
A collection of 50 conformations of ligand Aso (1xie) generated by ADDock during a docking process is displayed. These conformations are anchored at the same point.
| ADDock: |
| An anchor-dependent molecular docking process |
| for flexible small molecules inside rigid protein active sites |
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Figure 2a:
A comparison for the docked conformation and crystal structure for ligand C60 (1rne). The docked conformation is represented by red while crystal structure is represented by blue color and both structures are rooted at atom 81 as the anchor. The RMSD computed between them is 0.41 A
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Figure 2:
These compounds are fastened by the anchor point after a docking process.
Figure 4a: The docking energy obtained for C60 is plotted against atom numbers for atoms being selected as anchors. |
Figure 4b: The docking energy obtained for Gtb is plotted against atom numbers for atoms being selected as anchors. |
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Figure 8:
| a.The docking of non-native ligand Rtl by ADDock into receptor 1dbb. |
| b.The docking of non-native ligand Gep by ADDock into receptor 1dbb. |
| c.The docking of non-native ligand Fmn by ADDock into receptor 1dbb. |
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