NOTE: Newer version of notebooks are under development. In the meantime, the below notebooks were supported until then.

LABODOCK is a repository where you can find a collection of Jupyter Notebooks for conducting structure-based molecular docking protocols interactively using Autodock Vina and PLIP on Google Colab. The main goal is to demonstrate the power of cloud-computing to perform docking operations in an effortless and automated manner.

• Basic Molecular docking
• Virtual Screening
• Protein-Ligand Interaction Analysis

Important: Do not use the Run all option. Run the Install dependencies and softwares cell individually and wait for the session to restart. After that, you can run all cells if you want. Thank you for your support.

If you encounter any bugs, please report the issue to https://github.com/RyanZR/labodock/issues.

1. Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem. 2010 Jan 30;31(2):455-61. doi: 10.1002/jcc.21334. PMID: 19499576; PMCID: PMC3041641.
2. Salentin S, Schreiber S, Haupt VJ, Adasme MF, Schroeder M. PLIP: fully automated protein-ligand interaction profiler. Nucleic Acids Res. 2015 Jul 1;43(W1):W443-7. doi: 10.1093/nar/gkv315. Epub 2015 Apr 14. PMID: 25873628; PMCID: PMC4489249.

These notebooks are licensed under MIT, see the LICENSE file for details.