National University of Singapore

AutoDock is is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. It has applications in:

X-ray crystallography;
structure-based drug design;
lead optimization;
virtual screening (HTS)
combinatorial library design
protein-protein docking
chemical mechanism studies

For new users, please refer to the userguide and examples in : /app1/common/autodock/autodocksuite-4.0.1/examples

To access autodock utilities, please add this line into your .bash_profile file in your home directory:
PATH=$PATH:/app1/common/autodock/autodocksuite-4.0.1/share

For csh/tcsh shell users, please add this line into your .cshrc file in your home directory:
set path=($path /app1/common/autodock/autodocksuite-4.0.1/share )

Using autogrid4 to generate grid maps: autogrid4 -p your_file.gpf -l your_file.glg

Using autodock4 to perform docking: autodock4 -p your_file.dpf -l yourfile.dlg

Submitting autodock job to atlas2 or atlas3 cluster via LSF: bsub -q linux64 "autodock4 -p your_file.dpf -l your_file.dlg"

Autodock Tools, Python Molecular Viewer, VISION (Visual Program Environment)

These tools are available on MobileVisLab, type adt, pmv or vision at the command prompt to start them.

Please feedback problems to