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- 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 - molexca.in@gmail.com
MzDOCK Development
- Available on WindowsOS and Linux ubuntu 22.04 and more
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
Project Samples
License
GNU General Public License version 3.0 (GPLv3)Follow MzDOCK - Multiple Ligand Docking Tool
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User Reviews
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best software out there multiple ligand docking ifdocking hats off love this software miles better than pyrx #continue to improve it but i didnt see this option Automatic Cognate Redocking with RMSD Calculation??Reply from MzDOCK - Multiple Ligand Docking ToolPosted 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 -
Good to useReply from MzDOCK - Multiple Ligand Docking ToolPosted 2024-08-16
Thank You For Valuable Feedback!! We Are Happy That You Found It Useful For Your Project. -
It is very convenient and simplest molecular docking software.it was helpful for my projectReply from MzDOCK - Multiple Ligand Docking ToolPosted 2024-06-11
Thank You For Valuable Feedback!! We Are Happy That You Found It Useful For Your Project. For Queries , Please Mail On @kabeermuzammil614@gmail.com . -
Very useful software for docking.Reply from MzDOCK - Multiple Ligand Docking ToolPosted 2024-05-19
Thank You For Valuable Feedback!! We Are Happy That You Found It Useful. -
Best molecular docking app out there by a mile. It is easy to use and super convenient.Reply from MzDOCK - Multiple Ligand Docking ToolPosted 2024-03-01
Thank You For Valuable Feedback!! We Are Happy That You Found It Easy To Use .