Porting of a kernel of a Molecular Docking miniapp

In our laboratory we are the main mantainers and developers of LiGen, part of the EXSCALATE platform. LiGen is an extreme-scale high-throughput virtual screening application for drug discovery that aims at estimating the interaction strenght between a ligand, i.e. a candidate drug, and a protein that represents the disease. To enable fast prototyping and evaluating new technologies, we also written a small miniapp based on autodock named muDock.

The goal of this project is to port the kernel that implements a genetic algorithm to estimate the 3D displacement of a molecule using Google Highway. Also, the analysis and research of performance portability using other tools like SYCL or HIP can be an option.

Contact Reference:

Accordi Gianmarco
gianmarco.accordi@polimi.it

Palermo Gianluca
gianluca.palermo@polimi.it

Gadioli Davide
davide.gadioli@polimi.it