GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementation of PocketVina
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Updated
Jul 4, 2025 - C++
GPU-accelerated protein-ligand docking with automated pocket detection, exploring through multi-pocket conditioning. Official Implementation of PocketVina
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"
🔬 Autodock and Vina docking proccess
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"
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