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LIgand Generator and portable drug discovery platform AT Exascale

Objective

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 offer an excellent opportunity to lower the risk of investment and reduce the time to patient.

In LIGATE, we aim to integrate and co-design best in class European open-source components together with proprietary (European) IPs (whose development has already been co-funded by previous H2020 projects) to keep worldwide leadership on Computer-Aided Drug Design (CADD) solutions exploiting today high-end supercomputer and tomorrow Exascale resources, fostering the European competitiveness in this field.
The proposed LIGATE solution, in a fully integrated workflow, enables to deliver the result of a drug design campaign with the highest speed along with the highest accuracy; further implementing the auto-tuning the parameters of the solutions to meet the time and resource constraints. This predictability, together with the fully automation of the solution and the availability of the Exascale system, will let run the full in silico drug discovery campaign in less than one day to respond promptly for example to worldwide pandemic crisis.

Since the evolution of HPC architectures is heading toward specialization and extreme heterogeneity, including future Exascale architectures, the LIGATE solution focuses also on code portability with the possibility to deploy the CADD platform on any available type of architecture in order not to have a legacy in the hardware.

The project plans to make the platform available and open to support the discovery a novel treatment to fight virus infections and multidrug-resistant bacteria. The project will also make available to the research community the outcome of a final simulation.

Call for proposal

H2020-JTI-EuroHPC-2019-1
See other projects for this call

Funding Scheme

EuroHPC-IA - EuroHPC-IA
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Coordinator

DOMPE FARMACEUTICI SPA
Address
Via S Martino Della Battaglia 12
20122 Milano
Italy
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
EU contribution
€ 366 625

Participants (10)

POLITECNICO DI MILANO
Italy
EU contribution
€ 358 125
Address
Piazza Leonardo Da Vinci 32
20133 Milano
Activity type
Higher or Secondary Education Establishments
CINECA CONSORZIO INTERUNIVERSITARIO
Italy
EU contribution
€ 248 437,50
Address
Via Magnanelli 6/3
40033 Casalecchio Di Reno Bo
Activity type
Research Organisations
KUNGLIGA TEKNISKA HOEGSKOLAN
Sweden
EU contribution
€ 194 375
Address
Brinellvagen 8
100 44 Stockholm
Activity type
Higher or Secondary Education Establishments
UNIVERSITA DEGLI STUDI DI SALERNO
Italy
EU contribution
€ 231 875
Address
Via Giovanni Paolo Ii 132
84084 Fisciano Sa
Activity type
Higher or Secondary Education Establishments
UNIVERSITAET INNSBRUCK
Austria
EU contribution
€ 303 750
Address
Innrain 52
6020 Innsbruck
Activity type
Higher or Secondary Education Establishments
E4 COMPUTER ENGINEERING SPA
Italy
EU contribution
€ 173 742,10
Address
Via Martiri Della Liberta 66
42019 Scandiano
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
CHELONIA SA
Switzerland
EU contribution
€ 156 625
Address
Piazzetta San Carlo 2
6901 Lugano
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
TOFMOTION GMBH
Austria
EU contribution
€ 136 631,25
Address
Am Europlatz 2, Building G
1120 Wien
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
VSB - TECHNICAL UNIVERSITY OF OSTRAVA
Czechia
EU contribution
€ 242 125
Address
17 Listopadu 2172/15
708 00 Ostrava Poruba
Activity type
Higher or Secondary Education Establishments
UNIVERSITAT BASEL
Switzerland
EU contribution
€ 199 750
Address
Petersplatz 1
4051 Basel
Activity type
Higher or Secondary Education Establishments