2023/03/09 by Gianmarco Accordi, Emanuele Vitali, Accordi, Gianmarco +15
Computer Science · Decision Sciences · Engineering · #Computational Drug Discovery Methods #Computational Engineering #Distributed #FOS: Computer and information sciences #Finance #Hardware Architecture (cs.AR) #Innovative Microfluidic and Catalytic Techniques Innovation #Parallel #Scientific Computing and Data Management #and Cluster Computing (cs.DC) #and Science (cs.CE)
paper · pdf · doi:10.48550/arxiv.2303.06150
openalex publication_date 2023/03/09 · openalex created_date 2023/03/16 · openalex updated_date 2026/07/28
Virtual screening is an early stage of the drug discovery process that selects the most promising candidates. In the urgent computing scenario it is critical to find a solution in a short time frame. In this paper, we focus on a real-world virtual screening application to evaluate out-of-kernel optimizations, that consider input and architecture features to improve the computation efficiency on GPU. Experiment results on a modern supercomputer node show that we can almost double the performance. Moreover, we implemented the optimization using SYCL and it provides a consistent benefit with the CUDA optimization. A virtual screening campaign can use this gain in performance to increase the number of evaluated candidates, improving the probability of finding a drug.