The need for better drug screening approaches is very high. We present a pipeline that will help with the screening process. Based on quantum semi-empirical computations, we try to score the interaction of different candidate molecules with a macro-molecule.
These instructions will get you a copy of the project up and running on your local machine for development and testing purposes.
What things you need to install the software and how to install them
MOPAC 2016 - you need to get a license for this from http://openmopac.net/MOPAC2016.html
MGLTools (already included in the repo for unix environment)
Autodesk Vina (already included for unix environment)
OpenBabel and pybel (best to install it through anaconda)
Pipeline.ipynb has an example of how to use the pipeline to get the necessary scores
The 'candidates' folder has example of molecules, while target has the main macromolecule in different formats
- Mark Jones - Chemical engineer - LinkedIn
- Mirela Balan - Researcher in biology - LinkedIn
- Marek Prachař - Bioinformatician - LinkedIn
- Timotheos Samartzidis - Developer - Github
- Daniel Popescu - Developer - LinkedIn
This project is licensed under the MIT License - see the LICENSE.md file for details