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

implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking

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

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

Tactic MMIC for molecular docking using AutoDock Vina

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.

A script to run docking experiments in AutoDock Vina for several ligands at once with technical replicates.

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

Simple pipeline to execute molecular docking experiments

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

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

Bachelor thesis

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

Ligand based target searching