LIGATE project

Part of EU Open Research Repository
Published May 17, 2022 | Version v1
Preprint Open

An Extreme-Scale Virtual Screening Platform for Drug Discovery

Creators

  • 1. Politecnico di Milano
  • 2. Cineca, Supercomputing Innovation and Application Department
  • 3. Dompé Farmaceutici SpA

Description

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.

Notes

An abstract of the poster presented at the conference Computing Frontiers 2021.

Files

CF_poster_2022_submitted.pdf

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Additional details

Related works

Is published in
10.1145/3528416.3530872 (DOI)

Funding

European Commission
LIGATE – LIgand Generator and portable drug discovery platform AT Exascale 956137
European Commission
EXSCALATE4CoV – EXaSCale smArt pLatform Against paThogEns for Corona Virus 101003551