autodock-vina

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

SailVina重构增强版

GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementation of PocketVina

LABODOCK: A Colab-Based Molecular Docking Tools

VRmol: an Integrative Web-Based Virtual Reality System to Explore Macromolecular Structure

HIPPOS Is PyPLIF On Steroids. A Molecular Interaction Fingerprinting Tool for Docking Results of Autodock Vina and PLANTS

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

LaBOX: A Grid Box Calculation Tool for Molecular Docking

Simple pipeline to execute molecular docking experiments

This repository provides an automated docking solution for ligands and receptor proteins using AutoDock Vina and P2Rank, enhanced with a Streamlit-based web interface for simple and intuitive browser-based operation. It supports high-throughput workflows and includes SLURM integration for advanced task management while remaining easy to use locally

Hybrid peptide docking: RAPiDock diffusion sampling + physics-based rescoring (iGEM 2026)

CrossDocker: a tool for performing cross-docking using Autodock Vina

Tactic MMIC for molecular docking using AutoDock Vina

A Colab notebook explaining the pipeline for smile format, openbabel, autodock vina, pymol and more

Analysis on the number of non-hydrogen atomic contacts between a ligand and each of specified residues on the protein following molecular docking of multiple ligands to a protein structure.

FBKdock: fully automated end-to-end molecular docking pipeline (protein preparation, redocking RMSD validation, virtual screening) powered by Vina-GPU / AutoDock Vina.

A collection of scripts written for use with different computational biology/chemistry packages throughout my PhD.

Ligand based target searching

mirror of vina.scripps.edu/download v1.1.2