- Molecular Docking Virtual Screening Tool To Aid In Drug Discovery Research.
- Published in Wiley, Journal of Computational Chemistry . Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27390
- Developed with Synchronized functioning of Python and Batch scripts
-Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK
- Integrated with Molecule Drawing Tool - JSME Editor
- If you are facing any issues or for queries .
Contact us - [email protected]
MzDOCK Development
- Available on WindowsOS and Linux ubuntu 22.04 and more

A Potential Fix:
Sometimes, the High DPI setting might get shruken or distort the GUI. so to change this go to desktop icon (right click) -> properties -> compatability tab -> change High DPI settiing -> check the checkbox for High DPI setting and in the combobox below , change from Application to System Enhanced. And try to open the App again. It would fix the issue

Features

  • Multiple Ligand Docking
  • Side Chain Flexibility Virtual Screening
  • Co-crystallized Ligand based Binding Site Configuration Swap window
  • Optimization using Forcefields (MMFF94, MMFF94s,UFF,GAFF and Ghemical)
  • Various Ligand Input File Formats(.pdb,.sdf,.mol,.mol2,SMILES)
  • Option to include Ions and Cofactors, Retain Water in the Protein
  • Comprehensive Analysis Report of Protein-Ligand Complex
  • Multiple scoring functions(vina, smina, vinardo and AD4)
  • Automatic Cognate Redocking with RMSD Calculation
  • In-Built PyMOL
  • PLIP 3D and 2D Interactions

Project Samples

Play Video Main GUI Co- Crystal Ligand Based Binding Site Cumulative Per Atom Contribution 2D Interactions

Project Activity

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Categories

Molecular Science, Simulation, Bio-Informatics

License

GNU General Public License version 3.0 (GPLv3)

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MzDOCK - Multiple Ligand Docking Tool Web Site

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User Ratings

4.8 out of 5 stars
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User Reviews

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  • shakeelhoosdall Edited 2025-08-03
    dear mzdock in the newest version while analysing the docked pdb using analyse am getting this ipcmd: finished analysis, find the result files in the working directory Checkmate = 'NOTDONE' and checkmate not defined no report plip found in the oldrr version didnt get this problem
    Reply from MzDOCK - Multiple Ligand Docking Tool
    Posted 2025-05-27
    yes, its done automatically in the newest versions (redocking doesn't have to be done manually and furthermore, calculates RMSD with native pose). Thank you for the kind comment
  • somansmail Posted 2024-08-01
    Good to use
    Reply from MzDOCK - Multiple Ligand Docking Tool
    Posted 2024-08-16
    Thank You For Valuable Feedback!! We Are Happy That You Found It Useful For Your Project.
  • meenujaya123 Posted 2024-06-11
    It is very convenient and simplest molecular docking software.it was helpful for my project
    Reply from MzDOCK - Multiple Ligand Docking Tool
    Posted 2024-06-11
    Thank You For Valuable Feedback!! We Are Happy That You Found It Useful For Your Project. For Queries , Please Mail On @[email protected] .
  • amritha123 Edited 2024-05-19
    Very useful software for docking.
    Reply from MzDOCK - Multiple Ligand Docking Tool
    Posted 2024-05-19
    Thank You For Valuable Feedback!! We Are Happy That You Found It Useful.
  • mubeenkabeer Posted 2024-03-01
    Best molecular docking app out there by a mile. It is easy to use and super convenient.
    Reply from MzDOCK - Multiple Ligand Docking Tool
    Posted 2024-03-01
    Thank You For Valuable Feedback!! We Are Happy That You Found It Easy To Use .
Read more reviews >

Additional Project Details

Operating Systems

Linux, Windows

Languages

English, Hindi, Italian

Intended Audience

End Users/Desktop, Science/Research

User Interface

Win32 (MS Windows)

Programming Language

Python

Related Categories

Python Molecular Science Software, Python Simulation Software, Python Bio-Informatics Software

Registered

2024-02-17
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