MzDOCK: A free ready‐to‐use GUI‐based pipeline for molecular docking simulations

Molecular docking is by far the most preferred approach in structure‐based drug design for its effectiveness to predict the scoring and posing of a given bioactive small molecule into the binding site of its pharmacological target. Herein, we present MzDOCK, a new GUI‐based pipeline for Windows oper...

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Bibliographic Details
Published in:Journal of computational chemistry 2024-09, Vol.45 (23), p.1980-1986
Main Authors: Kabier, Muzammil, Gambacorta, Nicola, Trisciuzzi, Daniela, Kumar, Sunil, Nicolotti, Orazio, Mathew, Bijo
Format: Article
Language:English
Subjects:
Autodock
Binding Sites
Crystallization
Drug Design
Enantiomers
graphical user interface
Ligands
Molecular docking
Molecular Docking Simulation
Molecular structure
Python
sidechain flexibility
Smina
Software
Windows (computer programs)
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