This repository contains all the models and the datasets/ methods used in this study in the following directories.

• DAVIS_SPLITS - Contains the scripts used to create the folds for the davis dataset
• DeepDTA - Describes the methods to reproduce the DeepDTA experiments
• GraphDTA - Consists of the slighly modified scripts taken from the open source code provided by the authors
• KIBA_SPLITS - Contains the scripts used to create folds for KIBA dataset.
• SPLITS - Contains the Folds created for PDBbind dataset
• SMINA - Contains the smina experiments
• PLEC - Contains the Protein Ligand Extended Connectivity Fingerprint experiments
• Pocketmatch - Contains the Pocketmatch score calculation experiments
• pafnucy - Contains the scripts to train and test the Pafnucy model on PDBbind dataset along with ligand only and protein only experiments
• SimCNN-DTA - Contains the Code for the SimCNN-DTA written in pytorch as explained in the work by respective authors.