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

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

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

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

Parallelized Open Babel & Autodock suite Pipeline

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

Dock Multiple Ligands with AutoDock Vina with one Command

A fork of Autodock Vina for DeltaVina scoring function

An accurate and universal rigid receptor docking solution using Autodock Vina

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.

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

Examines ligand interactions with predicted protein structures

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.

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

some tips for using Uni-Dock

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

Add molecule name into meeko pdbqt

Easily relaunch failed AutoDock Vina OPAL jobs from UCSF Chimera

Taller de docking molecular y dinámica molecular

Using GNINA scoring function to rank the pose