An extreme-scale virtual screening platform for drug discovery
- 17 May 2022
- conference paper
- conference paper
- Published by Association for Computing Machinery (ACM) in Proceedings of the 19th ACM International Conference on Computing Frontiers
Abstract
Virtual screening is one of the early stages that aims to select a set of promising ligands from a vast chemical library. Molecular Docking is a crucial task in the process of drug discovery and it consists of the estimation of the position of a molecule inside the docking site. In the contest of urgent computing, we designed from scratch the EXSCALATE molecular docking platform to benefit from heterogeneous computation nodes and to avoid scaling issues. This poster presents the achievements and ongoing development of the EXSCALATE platform, together with an example of usage in the context of the COVID-19 pandemic.Keywords
Funding Information
- H2020 Societal Challenges (101003551)
- EuroHPC-JU (956137)
This publication has 4 references indexed in Scilit:
- A Review on Parallel Virtual Screening Softwares for High-Performance ComputersPharmaceuticals, 2022
- Understanding the I/O Impact on the Performance of High-Throughput Molecular DockingPublished by Institute of Electrical and Electronics Engineers (IEEE) ,2021
- Exploiting OpenMP and OpenACC to accelerate a geometric approach to molecular docking in heterogeneous HPC nodesThe Journal of Supercomputing, 2019
- LiGen: A High Performance Workflow for Chemistry Driven de Novo DesignJournal of Chemical Information and Modeling, 2013