Molecular docking scripts for virtual screening studies

This repository offers a case study for MDM2 using many docking tools.
"ligands" directory contains a diverse ligand set.¹ The "list" file is a list of these ligands.
eBoxSize.pl script calculates the binding center of the reference ligand (ref-lig.mol2) and defines the optimal box size.²

I will add other docking tools as time goes by.

Now, you can find virtual screening scripts for these tools.

• AutoDock³
• PLANTS^4,5
• AutoDock Vina⁶

1 J. Med. Chem. 2007, 50, 4, 726-741
2 J Cheminform. 2015; 7: 18
3 J Comput Chem. 2009 Dec; 30(16): 2785–2791.
4 J Chem Inf Model. 2009 Jan;49(1):84-96.
5 J Comput Aided Mol Des. 2010 Nov;24(11):935-42.
6 J Comput Chem. 2010 Jan 30; 31(2): 455–461.