AutoDock for GPUs and other accelerators
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Aug 11, 2026 - C++
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autodock4
Here are 10 public repositories matching this topic...
Useful automation and filtering scripts for AutoDock softwares, espacially for large ligand sets.
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Aug 19, 2026 - Python
A script to run docking experiments in AutoDock Vina for several ligands at once with technical replicates.
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Aug 16, 2022 - Python
🔬 Autodock and Vina docking proccess
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Jul 2, 2025 - Roff
VSpipe-GUI: Open-source Python GUI for structure-based virtual screening, molecular docking (AutoDock Vina/AD4), ligand efficiency profiling, and hit selection — published in Int. J. Mol. Sci. (2024)
python bioinformatics cheminformatics computational-chemistry tkinter drug-discovery virtual-screening molecular-docking autodock4 autodock-vina hit-selection ligand-efficiency
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May 7, 2026 - Python
A bioinformatics project demonstrating molecular docking of phytochemical compounds with the 1VFV protein. The workflow includes protein preparation, ligand preparation, molecular docking, and visualization of protein–ligand interactions using AutoDock4, AutoDockTools, Discovery Studio Visualizer, and AutoDock Vina
bioinformatics protein-ligand-docking drug-discovery autodock molecular-docking autodock4 autodock-vina discovery-studio omputational-biology
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Jul 2, 2026
PyMOL 3.x plugin for visualization of AutoDock4 and AutoDock Vina docking results with interactive Qt controls.
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Jul 23, 2026 - Python
This script automates the molecular docking process using AutoDock. It performs a series of steps to prepare and dock ligands against a protein receptor, handling multiple ligands in the current directory.
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Dec 10, 2024 - Python
Scripts for running and parallelizing AutoDock Vina virtual screening (Linux/Windows/SGE cluster)
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Aug 12, 2026 - Python
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