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How to use InstaDock


  1. Place the ‘InstaDock EXE’ file in the same directory as your receptor and ligand files. (The files can be of any standard chemical format i.e. PDB, SDF, MOL, MOL2 or PDBQT).
  2. First-time users, if your system does not have OpenBabel 3.3.1 then install it from the ‘Help’ section. (This is necessary if you are supplying molecular file formats other than standard ‘ADT’ file format which is PDBQT).
  3. Click the ‘START’ Button to initiate the process of Molecular Docking.

Note: This program performs Blind docking by default. For site-specific OR ‘User-directed docking’, please refer to ‘Tutorials’ published in original paper… Happy Docking!! 🙂

How to Cite

Please cite the following papers while publishing results from InstaDock:

  • Mohammad T, Mathur Y, Hassan MI (2020). InstaDock: A Single-click Graphical User Interface for Molecular Docking-based Virtual High-throughput Screening. Briefings in Bioinformatics, bbaa279, https://doi.org/10.1093/bib/bbaa279.
  • Hassan NM, Alhossary AA, Mu Y, Kwoh CK (2017). Protein-ligand blind docking using QuickVina-W with inter-process spatio-temporal integration, Scientific reports, 7(1): 1-13.

You are also encouraged to cite the following references where credit is due:

  • Trott O, Olson AJ (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of computational chemistry, 31(2): 455-461.
  • O’Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011). Open Babel: An open chemical toolbox. Journal of cheminformatics, 3(1): 33.
  • Sayle RA, Milner-White EJ (1995). RASMOL: biomolecular graphics for all. Trends in biochemical sciences, 20(9): 374-376.
  • Bernstein HJ. Recent changes to RasMol, recombining the variants (2000). Trends in biochemical sciences, 25(9): 453-455.

InstaDock Video Tutorial

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    For any technical queries you can direct write to the following:  
    Taj ([email protected][email protected])
    Address for correspondence:
    G-04, Srinivasan Ramanujan Block, Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi-110025, INDIA