A PyMOL Plugin for calculating docking box for LeDock, AutoDock and AutoDock Vina.

(Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

package for docking ros2 robots. (based off fetch open auto dock)

High-throughput molecular docking with multiple targets and ligands using Vina series engines

Parallelized Open Babel & Autodock suite Pipeline

Package AutoDock Vina, ADFR suite, Meeko, MGLTools into Docker Image.

Dock Multiple Ligands with AutoDock Vina with one Command

Structify is a lightweight and efficient tool for converting chemical structure file formats. Structify simplifies the process of converting between formats commonly used in computational chemistry and molecular docking workflows.

Compilations of hands-on project Biomolecular simulations

A simple turtlebot 3 Aruco Autodocking Algorithm

Accurately speed up AutoDock Vina and multiple ligands at a time.

A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.

Taller de docking molecular y dinámica molecular

End-to-end pipeline for Colab-based drug discovery integrating DeepPurpose, AutoDock Vina, and OpenMM. Supports DTI, docking, MD, and FEL analysis — no HPC cluster needed.

An Autodock Vina automation project with basic data analysis tools.

Molecular docking is one of the molecular modeling methods that predicts the preferred orientation of one molecule (ligand) to another (receptor) when bound to each other to form a stable complex (lowest energy state).

This repository provides a demonstration of basic molecular docking using software tools such as AutoDock and ChimeraX. These techniques form part of the curriculum of the Bioinformatics practical course offered by Ahmedabad University, under the course code BIO205.

ADPy: A Python Package for High-Throughput Molecular Docking using AutoDock Vina

Easily relaunch failed AutoDock Vina OPAL jobs from UCSF Chimera