Repository for protein-ligand interaction databases.
University of Malta - Faculty of ICT - Final Year Project - May 2017 Title: Building Machine Learning Models to Explore Protein-Ligand Interactions for Drug Discovery Author: Daniel Catania Supervisor: Dr Jean-Paul Ebejer Date: May 2017
Contents: - A soft-copy of the Final Year Project Report - The code relating to this study could be found in the folder "code" folder. Code uses Python3 with Biopython, RDKit and OpenBabel libraries. - The data related to this study could be found in the "data" folder: - The "PDB", "PDB2", "PDB3" and "PDB4" folders contain the processed data (216GB), are available on request and are to be extracted here. - The "PDBbind" folder contians the PDBbind databses used in this study. - The datasets related to this study together with the bin_ranges could be found in the "datasets" folder.