Molecular docking scripts for virtual screening studies
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Updated
Dec 30, 2019 - Perl
Molecular docking scripts for virtual screening studies
Reproducing paper: "Benchmarking the Performance of Irregular Computations in AutoDock-GPU Molecular Docking"
This package facilitates molecular docking simulations aimed at analyzing interactions between a target biological system and a collection of potential drug molecules. By leveraging computational algorithms, it ranks these molecules based on docking scores and interaction energies, providing insights into their suitability as drug candidates.
SerenaRosi's GitHub page
In-house Python code to assist for BIOS competition
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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