invited-talk

Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: the LIGATE Approach

CF '23: Proceedings of the 20th ACM International Conference on Computing Frontiers

Pages 272 - 278

https://doi.org/10.1145/3587135.3592172

Published: 04 August 2023 Publication History

Abstract

Today digital revolution is having a dramatic impact on the pharmaceutical industry and the entire healthcare system. The implementation of machine learning, extreme-scale computer simulations, and big data analytics in the drug design and development process offers an excellent opportunity to lower the risk of investment and reduce the time to the patient.

Within the LIGATE project 1, we aim to integrate, extend, and co-design best-in-class European components to design Computer-Aided Drug Design (CADD) solutions exploiting today's high-end supercomputers and tomorrow's Exascale resources, fostering European competitiveness in the field.

The proposed LIGATE solution is a fully integrated workflow that enables to deliver the result of a virtual screening campaign for drug discovery with the highest speed along with the highest accuracy. The full automation of the solution and the possibility to run it on multiple supercomputing centers at once permit to run an extreme scale in silico drug discovery campaign in few days to respond promptly for example to a worldwide pandemic crisis.

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Cited By

Palermo GAccordi GGadioli DZhang YVitali EGuindani BArdagna DSilvano CBeccari ABonanni DTalarico CLughini FBiswas AMartinovic JGolasowski MSilva PBohm ABeranek JKrenek JJansik BThoman PSalzmann PFahringer TSchwede TAlexander LTauriello GDurairaj JCosenza BCrisci LEmerson AFicarelli FLindahl EWingbermühle SGregori DColetti SSana EGschwandtner P(2024)LIGATE - LIgand Generator and portable drug discovery platform AT ExascaleProceedings of the 21st ACM International Conference on Computing Frontiers: Workshops and Special Sessions10.1145/3637543.3656335(107-109)Online publication date: 7-May-2024
https://dl.acm.org/doi/10.1145/3637543.3656335
Vitali EFicarelli FBisson MGadioli DAccordi GFatica MBeccari APalermo G(2024)GPU-optimized approaches to molecular docking-based virtual screening in drug discoveryJournal of Parallel and Distributed Computing10.1016/j.jpdc.2023.104819186:COnline publication date: 12-Apr-2024
https://dl.acm.org/doi/10.1016/j.jpdc.2023.104819
Accordi GGadioli DVitali ECrisci LCosenza BBeccari APalermo G(2024)Out of kernel tuning and optimizations for portable large-scale docking experiments on GPUsThe Journal of Supercomputing10.1007/s11227-023-05884-y80:8(11798-11815)Online publication date: 2-Feb-2024
https://dl.acm.org/doi/10.1007/s11227-023-05884-y

Index Terms

Tunable and Portable Extreme-Scale Drug Discovery Platform at Exascale: the LIGATE Approach
1. Computing methodologies
  1. Modeling and simulation
    1. Simulation types and techniques
      1. Massively parallel and high-performance simulations

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cover image ACM Conferences

CF '23: Proceedings of the 20th ACM International Conference on Computing Frontiers

May 2023

419 pages

ISBN:9798400701405

DOI:10.1145/3587135

General Chairs:
Andrea Bartolini
Università di Bologna, IT
,
Kristian Rietveld
Leiden University, NL
,
Program Chairs:
Catherine Schuman
University of Tennessee, US
,
Jose Moreira
IBM, US

Copyright © 2023 Owner/Author.

Permission to make digital or hard copies of part or all of this work for personal or classroom use is granted without fee provided that copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. Copyrights for third-party components of this work must be honored. For all other uses, contact the Owner/Author.

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Published: 04 August 2023

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EuroHPC-JU - the European High-Performance Computing Joint Undertaking

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CF '23: 20th ACM International Conference on Computing Frontiers

May 9 - 11, 2023

Bologna, Italy

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CF '23 Paper Acceptance Rate 24 of 66 submissions, 36%;

Overall Acceptance Rate 273 of 785 submissions, 35%

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22nd ACM International Conference on Computing Frontiers

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Cited By

Palermo GAccordi GGadioli DZhang YVitali EGuindani BArdagna DSilvano CBeccari ABonanni DTalarico CLughini FBiswas AMartinovic JGolasowski MSilva PBohm ABeranek JKrenek JJansik BThoman PSalzmann PFahringer TSchwede TAlexander LTauriello GDurairaj JCosenza BCrisci LEmerson AFicarelli FLindahl EWingbermühle SGregori DColetti SSana EGschwandtner P(2024)LIGATE - LIgand Generator and portable drug discovery platform AT ExascaleProceedings of the 21st ACM International Conference on Computing Frontiers: Workshops and Special Sessions10.1145/3637543.3656335(107-109)Online publication date: 7-May-2024
https://dl.acm.org/doi/10.1145/3637543.3656335
Vitali EFicarelli FBisson MGadioli DAccordi GFatica MBeccari APalermo G(2024)GPU-optimized approaches to molecular docking-based virtual screening in drug discoveryJournal of Parallel and Distributed Computing10.1016/j.jpdc.2023.104819186:COnline publication date: 12-Apr-2024
https://dl.acm.org/doi/10.1016/j.jpdc.2023.104819
Accordi GGadioli DVitali ECrisci LCosenza BBeccari APalermo G(2024)Out of kernel tuning and optimizations for portable large-scale docking experiments on GPUsThe Journal of Supercomputing10.1007/s11227-023-05884-y80:8(11798-11815)Online publication date: 2-Feb-2024
https://dl.acm.org/doi/10.1007/s11227-023-05884-y

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