Project description DEENESFRITPL An integrated platform for computer-aided drug design The 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-patent and time-to-patient. The EU-funded LIGATE initiative aims to integrate available computer-aided drug design solutions, exploiting today’s high-end supercomputers and tomorrow’s exascale resources. The generated workflow will help overcome existing bottlenecks and support the discovery of novel treatments against ongoing threats such as viruses and multidrug-resistant bacteria. Faster drug development will enable the pharmaceutical field to respond promptly to worldwide health crises, such as the COVID-19 pandemic. Show the project objective Hide the project objective 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. Fields of science medical and health sciencesbasic medicinepharmacology and pharmacydrug discoverymedical and health sciencesbasic medicinemedicinal chemistryengineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringdigital electronicsengineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringcomputer hardwaresupercomputersnatural sciencesmathematicsapplied mathematicsmathematical model Programme(s) H2020-EU.2.1.1. - INDUSTRIAL LEADERSHIP - Leadership in enabling and industrial technologies - Information and Communication Technologies (ICT) Main Programme H2020-EU.2.1.1.2. - Next generation computing: Advanced and secure computing systems and technologies, including cloud computing Topic(s) EuroHPC-03-2019 - Industrial software codes for extreme scale computing environments and applications Call for proposal H2020-JTI-EuroHPC-2019-1 See other projects for this call Funding Scheme EuroHPC-IA - EuroHPC-IA Coordinator DOMPE FARMACEUTICI SPA Net EU contribution € 366 625,00 Address Via s martino della battaglia 12 20122 Milano Italy See on map Region Nord-Ovest Lombardia Milano Activity type Private for-profit entities (excluding Higher or Secondary Education Establishments) Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 680 875,00 Participants (11) Sort alphabetically Sort by Net EU contribution Expand all Collapse all POLITECNICO DI MILANO Italy Net EU contribution € 358 125,00 Address Piazza leonardo da vinci 32 20133 Milano See on map Region Nord-Ovest Lombardia Milano Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 358 125,00 CINECA CONSORZIO INTERUNIVERSITARIO Italy Net EU contribution € 248 437,50 Address Via magnanelli 6/3 40033 Casalecchio di reno bo See on map Region Nord-Est Emilia-Romagna Bologna Activity type Research Organisations Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 248 437,50 KUNGLIGA TEKNISKA HOEGSKOLAN Sweden Net EU contribution € 194 375,00 Address Brinellvagen 8 100 44 Stockholm See on map Region Östra Sverige Stockholm Stockholms län Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 194 375,00 UNIVERSITA DEGLI STUDI DI SALERNO Italy Net EU contribution € 231 875,00 Address Via giovanni paolo ii 132 84084 Fisciano sa See on map Region Sud Campania Salerno Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 231 875,00 UNIVERSITAET INNSBRUCK Austria Net EU contribution € 303 750,00 Address Innrain 52 6020 Innsbruck See on map Region Westösterreich Tirol Innsbruck Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 303 750,00 E 4 COMPUTER ENGINEERING SPA Italy Net EU contribution € 173 742,10 Address Via martiri della liberta 66 42019 Scandiano See on map SME The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed. Yes Region Nord-Est Emilia-Romagna Reggio nell’Emilia Activity type Private for-profit entities (excluding Higher or Secondary Education Establishments) Links Contact the organisation Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 322 664,15 CHELONIA SA Switzerland Net EU contribution € 156 625,00 Address Via serafino balestra 12 6900 Lugano See on map SME The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed. Yes Region Schweiz/Suisse/Svizzera Ticino Ticino Activity type Private for-profit entities (excluding Higher or Secondary Education Establishments) Links Contact the organisation Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 290 875,00 TOFMOTION GMBH Participation ended Austria Net EU contribution € 75 147,19 Address Am europlatz 2, building g 1120 Wien See on map SME The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed. Yes Region Ostösterreich Wien Wien Activity type Private for-profit entities (excluding Higher or Secondary Education Establishments) Links Contact the organisation Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 139 559,06 VSB - TECHNICAL UNIVERSITY OF OSTRAVA Czechia Net EU contribution € 242 125,00 Address 17 listopadu 2172/15 708 00 Ostrava poruba See on map Region Česko Moravskoslezsko Moravskoslezský kraj Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 242 125,00 UNIVERSITAT BASEL Switzerland Net EU contribution € 199 750,00 Address Petersplatz 1 4051 Basel See on map Region Schweiz/Suisse/Svizzera Nordwestschweiz Basel-Stadt Activity type Higher or Secondary Education Establishments Links Contact the organisation Opens in new window Website Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 199 750,00 PH3 GMBH Austria Net EU contribution € 61 484,06 Address Koenig-laurin-strasse 2 6020 Innsbruck See on map SME The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed. Yes Region Westösterreich Tirol Innsbruck Activity type Private for-profit entities (excluding Higher or Secondary Education Establishments) Links Contact the organisation Opens in new window Participation in EU R&I programmes Opens in new window HORIZON collaboration network Opens in new window Other funding € 114 184,69
