autodock-vina

Star

Here are 39 public repositories matching this topic...

Language:All

Filter by language

All39 Python15 Jupyter Notebook6 C++4 Shell4 C1 Dockerfile1 HTML1 JavaScript1 Perl1 TeX1

Sort:Most stars

Sort options

Most stars Fewest stars Most forks Fewest forks Recently updated Least recently updated

AngelRuizMoreno /Jupyter_Dock

Star266

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.

cheminformatics protein-structure jupyter-notebook computational-biology protein drug-discovery drug-repurposing rdkit openbabel drug-design mdanalysis autodock ledock molecular-docking autodock-vina py3dmol

UpdatedOct 30, 2023
Jupyter Notebook

beikwx /SailVina

Star90

SailVina重构增强版

gui docking autodock-vina

UpdatedApr 21, 2024
Python

biocheming /watvina

Star60

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

drug-design pharmacophore molecular-docking autodock-vina water-docking watvina

UpdatedFeb 25, 2025
Jupyter Notebook

RyanZR /labodock

Star45

LABODOCK: A Colab-Based Molecular Docking Tools

cheminformatics drug-design virtual-screening google-colab molecular-docking autodock-vina plip

UpdatedFeb 1, 2025
Jupyter Notebook

kuixu /VRmol

Star35

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

visualization webvr virtual-reality web-based webxr vr-device autodock-vina molecular-structure-visualization genomic-variation

UpdatedDec 24, 2020
JavaScript

radifar /PyPLIF-HIPPOS

Star29

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

drug-discovery virtual-screening molecular-docking autodock-vina interaction-fingerprinting

UpdatedAug 15, 2023
Python

Metaphorme /AutoDock-Vina-Docker

Star12

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

autodock autodocktools autodock-vina

UpdatedJan 17, 2025

BOINC /boinc-autodock-vina

Star7

science distributed-computing scientific-computing high-performance-computing boinc citizen-science volunteer-computing grid-computing high-throughput-computing autodock-vina

UpdatedJun 14, 2024
C++

RyanZR /LaBOX

Star5

LaBOX: A Grid Box Calculation Tool for Molecular Docking

chemoinformatics drug-design molecular-docking autodock-vina search-space grid-box

UpdatedAug 12, 2023
Python

Prospero1988 /AutoDock_vina_pipeline

Star4

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

gui pipeline python3 docking web-interface drug-design user-experience ligand-screening docking-library high-throughput-screening autodock-vina streamlit p2rank webbrowserlike

UpdatedFeb 27, 2025
Python

vegetablejuiceftw /coronavirus-begone

Star4

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

smile-string python3 pymol openbabel colab-notebook autodock-vina coronavirus

UpdatedMar 2, 2020
Jupyter Notebook

MolSSI /mmic_autodock_vina

Star4

Tactic MMIC for molecular docking using AutoDock Vina

python standards interoperability docking autodock-vina mmic mmschema molssi

UpdatedJan 6, 2022
Python

GiovanniMerici /Autodock-Vina

Star3

Simple pipeline to execute molecular docking experiments

structural-biology pymol docking molecular-biology molecular-docking autodock-vina pymol-python p2rank

UpdatedJan 26, 2025
Jupyter Notebook

kevinshliu /Protein-Ligand-Interaction-Analysis

Star3

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.

protein-ligand-docking protein-ligand-interactions autodock-vina