Reproducing IA^3 2020 Paper: Parallelizing Irregular Computations for Molecular Docking

This repository contains the scripts and configuration files used in the Artifact Appendix of the article accepted at:

The 10th Workshop on Irregular Applications: Architectures and Algorithms (IA^3), 2020

and published on IEEExplore:

https://doi.org/10.1109/IA351965.2020.00008.

Contents

• Scripts for re-running experiments described in paper
  • See bash scripts withtin root folder
• Additional files containing parameters for AutoDock
  • See docking parameter files folder
• Output examples of both AutoDock and AutoDock-GPU
  • See docking log folder

Downloads

Required programs and inputs:

• AutoDock-GPU
  • https://github.com/ccsb-scripps/AutoDock-GPU
• Data set
  • URL: https://doi.org/10.5281/zenodo.4031961
  • DOI: 10.5281/zenodo.4031961

Further information

Additional material include the paper preprint and presentation slides.