Virtual Screening Laboratory

Overview

Virtual Screening Laboratory is a laboratory designed for rational drug design and discovery, with a focus on the blood-brain barrier. This project, supervised by Prof. Dr. Sergey Shityakov, includes a collection of tools and scripts to support cheminformatics, drug design, biomedicine, medicinal chemistry, and blood-brain barrier research.

Repository Details

• Author: Sergey Shityakov
• License: This project is licensed under the GNU General Public License

Features

• Loop_refiner: PyMol tool for AlphaFold model refinement.
• NeuroClick: Interactive tool for neural data analysis.
• BSA_calculator.pml: Buried surface area calculator.
• DelG_to_Ki_converter.py: Converts Gibbs free energy to inhibition constant.
• IC50_to_pIC50_converter.py: Converts IC50 to pIC50 values.
• Pattern_recognition.py: Pattern recognition utilities.
• Virtual_sequencing_project.zip: Modeling of shotgun sequencing of DNA plasmids.
• logBB.py: Logarithmic base blood-brain barrier calculations.

Installation

1. Clone the repository:

   git clone https://github.com/Sergey-Shityakov/virtualscreenlab.git

2. Navigate to the project directory:

   cd virtualscreenlab

3. Install dependencies (if any, specify in requirements.txt if applicable):

   pip install -r requirements.txt

4. Ensure Python is installed (recommended version: 3.7+).

Usage

• Run individual scripts based on your needs (e.g., python BSA_calculator.pml).
• Refer to the script documentation or comments for specific usage instructions.
• For the Virtual_sequencing_project.zip, extract and follow the included guidelines.

Contributing

We welcome contributions! Please follow these steps:

1. Fork the repository.
2. Create a new branch (git checkout -b feature-branch).
3. Make your changes and commit them (git commit -m "Description of changes").
4. Push to the branch (git push origin feature-branch).
5. Open a pull request.

Contact

For inquiries, please reach out to Prof. Dr. Sergey Shityakov [shityakoff@hotmail.com] via his ResearchGate profile: www.researchgate.net/profile/Sergey-Shityakov.

Acknowledgments

• Special thanks to the Würzburg University team for their support.
• This project is part of ongoing research in rational drug design and blood-brain barrier studies.