@article{GADIOLI202442,
title = {A Portable Drug Discovery Platform for Urgent Computing},
journal = {Procedia Computer Science},
volume = {240},
pages = {42-51},
year = {2024},
note = {Proceedings of the First EuroHPC user day},
issn = {1877-0509},
doi = {https://doi.org/10.1016/j.procs.2024.07.007},
url = {https://www.sciencedirect.com/science/article/pii/S1877050924016958},
author = {Davide Gadioli and Gianmarco Accordi and Jan Krenek and Martin Golasowski and Ladislav Foltyn and Jan Martinovic and Andrea R. Beccari and Gianluca Palermo},
keywords = {HPC, Virtual Screening, Performance Portability, Urgent Computing},
abstract = {Drug discovery is a long and costly process. Recent studies demonstrated how the introduction of an in-silico stage, named virtual screening, that suggests which molecule to test in-vitro, increases the drug discovery success probability. In the context of urgent computing, where it is important to find a therapeutic solution in a short time frame, the number of candidates that we can virtual screen is limited only by the available computation power. In this paper, we focus on LiGen, the virtual screening application of the EXSCALATE platform. In particular, we address two challenges of performing an extreme-scale virtual screening on a modern HPC system. The first one is posed by hardware heterogeneity, where GPUs of different vendors account for a large fraction of their performance. The second challenge concerns the operational difficulties of running the campaign since it requires significant effort and technical skills that are not common among domain experts. We show how hinging on SYCL and the LEXIS Platform, is the solution that the EXSCALATE Platform uses to address these challenges.}
}