Towards automatic derivation of geometry-based descriptors as surrogates for complex computational approaches in enzyme-substrate prediction
This repository contains the code used to run the experiments of the project PRELUDIUM19. It consists of a set of scripts that use docking and geometry-based descriptors to predict substrates for known enzymes.
- AutoDock vina [https://vina.scripps.edu/downloads/]
- Python3 [https://www.python.org/downloads/]
- RDKit [https://www.rdkit.org/docs/Install.html]
- SciPy [https://scipy.org/install/]
- PyMol [https://pymol.org/]
Contributors names and contact info
Carlos Sequeiros-Borja @casebor
This project was funded by the National Science Center (NCN), grant number 2020/37/N/NZ2/00967