This pipeline facilitates setting up ligand docking against a protein using AutoDock-GPU. It streamlines the process of docking a ligand library onto a protein structure, leveraging the enhanced performance of AutoDock-GPU for faster results.

Reproducing paper: "Benchmarking the Performance of Irregular Computations in AutoDock-GPU Molecular Docking"

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

Reproducing IA^3 2021 paper: "Mapping Irregular Computations for Molecular Docking to the SX-Aurora TSUBASA Vector Engine"