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

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

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

Parallelized Open Babel & Autodock suite Pipeline

An accurate and universal protein-small molecule batch docking solution using Autodock Vina

Dock Multiple Ligands with AutoDock Vina with one Command

A fork of Autodock Vina for DeltaVina scoring function

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.

Examines ligand interactions with predicted protein structures

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

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.

some tips for using Uni-Dock

Ultidock: An Open-Source Docking Pipeline with GPU Acceleration, Automated Cavity Detection, and Molecular Dynamics Integration

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

Using GNINA scoring function to rank the pose

Computational docking project of EGFR wildtype and clinically relevant mutants (L858R, T790M, Exon20ins) with first-, second-, and third-generation TKIs. Includes automated data fetching, preprocessing, docking with AutoDock Vina, and statistical analysis of binding affinities.

Taller de docking molecular y dinámica molecular

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