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

• UpdatedJun 6, 2019
• Python

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

• UpdatedAug 3, 2023
• Python

(Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

• UpdatedAug 1, 2022
• Python

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

• UpdatedSep 9, 2020
• Python

moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

• UpdatedMar 12, 2025
• Python

Parallelized Open Babel & Autodock suite Pipeline

• UpdatedMar 15, 2018

An accurate and universal rigid receptor docking solution using Autodock Vina

• UpdatedNov 20, 2024
• Tcl

Dock Multiple Ligands with AutoDock Vina with one Command

• UpdatedJan 10, 2018
• C++

A fork of Autodock Vina for DeltaVina scoring function

• UpdatedNov 7, 2016
• C++

This is a simple script to use [plip](https://github.com/pharmai/plip) to batch analysis of interactions between proteins and ligands that are results of smina (vina) docking.

• UpdatedDec 23, 2020
• Shell

Library detect carrier Vietnam telco: Viettel, Vina, MobiFone... & Format Phone number

• UpdatedSep 21, 2024
• PHP

Examines ligand interactions with predicted protein structures

• UpdatedApr 23, 2022
• Jupyter Notebook

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.

• UpdatedNov 19, 2024
• HTML

some tips for using Uni-Dock

• UpdatedJan 18, 2024
• Python

Drug repurposing for SARS-COV-2: A high-throughput molecular docking, molecular dynamics, machine learning, & ab-initio study

• UpdatedJun 27, 2022
• Shell

Using GNINA scoring function to rank the pose

• UpdatedSep 17, 2023

Taller de docking molecular y dinámica molecular

• UpdatedSep 6, 2023
• Jupyter Notebook

Step to reproduce the OpenBabel PDBQT tree error resulting in re-docking failure.

• UpdatedFeb 28, 2022

Add molecule name into meeko pdbqt

• UpdatedSep 23, 2024
• Python

Easily relaunch failed AutoDock Vina OPAL jobs from UCSF Chimera

• UpdatedFeb 1, 2019
• Python