EXSCALATE: An Extreme-Scale Virtual Screening Platform for Drug Discovery Targeting Polypharmacology to Fight SARS-CoV-2

Author:

Gadioli Davide1ORCID,Vitali Emanuele1,Ficarelli Federico2,Latini Chiara2,Manelfi Candida3,Talarico Carmine3,Silvano Cristina1ORCID,Cavazzoni Carlo4,Palermo Gianluca1ORCID,Beccari Andrea Rosario3

Affiliation:

1. Dipartimento di Elettronica, Informazione e Bioingegneria, Politecnico di Milano, Milano, Italy

2. SuperComputing Applications and Innovation, CINECA, Casalecchio di Reno, Italy

3. EXSCALATE, Dompé farmaceutici S.p.A, Napoli, Italy

4. Leonardo S.p.A., Genova, Italy

Funder

H2020 Programme

Publisher

Institute of Electrical and Electronics Engineers (IEEE)

Subject

Computer Science Applications,Human-Computer Interaction,Information Systems,Computer Science (miscellaneous)

Cited by 16 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Enabling performance portability on the LiGen drug discovery pipeline;Future Generation Computer Systems;2024-09

2. HyperQueue: Efficient and ergonomic task graphs on HPC clusters;SoftwareX;2024-09

3. ZSMILES: An Approach for Efficient SMILES Storage for Random Access in Virtual Screening;2024 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW);2024-05-27

4. LIGATE - LIgand Generator and portable drug discovery platform AT Exascale;Proceedings of the 21st ACM International Conference on Computing Frontiers: Workshops and Special Sessions;2024-05-07

5. Unlocking performance portability on LUMI-G supercomputer: A virtual screening case study;Proceedings of the 12th International Workshop on OpenCL and SYCL;2024-04-08

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