Welcome to Q-VS

Advanced molecular docking software for computational chemistry and drug discovery.

About Q-VS

Q-VS is a state-of-the-art software application designed for researchers in computational chemistry and drug discovery. Powered by AutoDock Vina, it enables high-throughput molecular docking simulations with an intuitive interface developed using PyQt5.

Q-VS is more than just docking—it includes features like ADMET predictions, secondary metabolite searches, molecular dynamics simulations, and more.

Pre-installation Requirements

Before installing Q-VS, make sure your system meets the following requirements:

Operating System: Windows only.
Python: Version 3.9 or higher is required (use Anaconda or Miniconda for installation).

Required Python Packages

Ensure the following Python packages are installed for Q-VS to function correctly:

PyQt5 - For creating the graphical user interface.
PyQtWebEngine - For rendering web content inside the GUI.
psutil - For system and process utilities.
openpyxl - For working with Excel files.
pyqtgraph - For advanced plotting capabilities.
Gromacs - For molecular dynamics simulations.

Installation Guide

Follow the steps below to set up Q-VS from the source code:

1. Install Git

Download and install Git from the official website.

2. Create a Conda Environment

conda create -n qvs python=3.9
conda activate qvs

This will create and activate a virtual environment for Q-VS.

3. Download the Repository

Download the source code by clicking the link below:

Download Source Code

4. Install Python Dependencies

Once you have the repository, navigate to the directory where the source code is located and install the required dependencies:

pip install -r requirements.txt

Install PyMol using conda:

conda install conda-forge::pymol-open-source

5. Run the Application

Finally, run the Q-VS application using the following command:

python main.py

Key Features

Multi-Ligand Docking for efficient receptor-ligand interactions.
ADMET Property Prediction for drug discovery pipelines.
Integration with AutoDock Vina versions 1.2.3 and 1.1.2.
SMILES to 2D Structure Conversion.
Molecular Dynamics simulations with Gromacs integration.
User-friendly interface with PyQt5 design.
Comprehensive result analysis and export options.

Contribution

If you would like to contribute to the development of Q-VS, you can send your edited source code to the following email:

Email: azminah@staff.ubaya.ac.id

We appreciate your efforts and collaboration in improving Q-VS!

Citation

If you use Q-VS in your research or publications, please cite it as follows:

Citation:
Dr.Dra. Azminah M.Si., apt. Arif Maulana Azis, S.Farm., Tegar Achsendo Yuniarta, S.Farm., M.Si, Dr.rer.nat. apt. Ratih. Q-VS V1.0.1. Surabaya, 2024.

Get Started with Q-VS Today!

Download Q-VS and revolutionize your molecular docking research.

Download Q-VS Now

Frequently Asked Questions (FAQ)

Q-VS is a molecular docking software that helps researchers analyze receptor-ligand interactions using AutoDock Vina.

Q-VS requires Python 3.9 or higher, along with necessary dependencies. It is compatible only with Windows operating systems.

Yes, Q-VS supports multi-ligand docking to perform high-throughput screening for various ligands and their interactions with a receptor.