The Drug_Designing repository, is a collection of resources and tools related to computational drug design. It includes various submodules and scripts aimed at facilitating molecular docking, virtual screening, and other computer-aided drug design (CADD) processes.

Repository Structure

The repository comprises several submodules, each focusing on different aspects of drug design:

• AutodockGPU-main: Contains resources and scripts for performing molecular docking using AutoDock GPU, which accelerates docking simulations by leveraging GPU computing.

• CADD_Vault-main: Offers a collection of tools and scripts for various CADD tasks, including molecular modeling, virtual screening, and pharmacophore modeling.

• Python-Molecular-Docking: Provides Python scripts and notebooks to automate and streamline molecular docking workflows, facilitating integration with other computational tools.

• VFVS-vfvs-1: Includes tools for virtual fragment-based screening, aiding in the identification of potential drug fragments that can be optimized into lead compounds.

• grid_generation_vina-main: Contains scripts for generating grid boxes required for molecular docking simulations using AutoDock Vina, ensuring accurate docking results.

• practical_cheminformatics_tutorials-main: Offers tutorials and practical examples in cheminformatics, covering topics like molecular descriptors, similarity searches, and QSAR modeling.

• public_binding_free_energy_benchmark-main: Provides benchmark datasets and protocols for calculating binding free energies, useful for validating computational methods in drug discovery.

• python-docking-main: Features Python-based tools and scripts to facilitate molecular docking studies, including preparation of input files and analysis of docking results.

• structure-based-screening-main: Focuses on structure-based virtual screening methodologies, providing scripts and resources to identify potential drug candidates based on target structures.

• top-pharma50-main: Contains data and analyses related to the top 50 pharmaceutical compounds, potentially serving as references or benchmarks in drug design studies.

Getting Started

To explore the contents of this repository:

1. Clone the Repository:

   git clone https://github.com/pritampanda15/Drug_Designing.git

2. Navigate to a Submodule:

   cd Drug_Designing/AutodockGPU-main

3. Follow Instructions: Each submodule may contain its own README or documentation detailing installation steps, dependencies, and usage instructions.

Contributing

Contributions to enhance the repository are welcome. To contribute:

1. Fork the Repository: Click on the 'Fork' button at the top right corner of the repository page.

2. Create a New Branch: For your feature or bug fix.

   git checkout -b feature-name

3. Make Changes: Implement your feature or fix.

4. Commit Changes:

   git commit -m "Description of changes"

5. Push to Your Fork:

   git push origin feature-name

6. Submit a Pull Request: Navigate to your forked repository on GitHub and click on 'New Pull Request'.

License

The repository does not specify a license. It's advisable to contact the repository owner for clarification before using the code in commercial or open-source projects.

For more details, visit the Drug_Designing repository.