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README.md

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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.