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Institute

• Sichuan University
• CGMA

Links

• DRUGBANK
• ZINC
• specs

Acknowledgement

Y. Cao is supported by National Natural Science Foundation of China (31401130 to Y.C.)

Example

User: liu
Output Number: 50
Protein: 3LBJ.pdb
Ligand: 3LBJ_ligand.mol2
Molecular Library: FDAapp

Docking

center_x
center_y
center_z
size_x
size_y
size_z
Protein (pdb format)
Ligand (mol2 format)

Re-docking

Protein (pdb format)
Ligand (mol2 format)

Example :  Input    Result of Docking    Result of Re-docking