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BEGIN:VEVENT
DTSTAMP:20230831T095746Z
LOCATION:Davos
DTSTART;TZID=Europe/Stockholm:20230627T102500
DTEND;TZID=Europe/Stockholm:20230627T102600
UID:submissions.pasc-conference.org_PASC23_sess110_pos165@linklings.com
SUMMARY:P52 - Tunable and Portable Extreme-Scale Drug Discovery Platform a
 t Exascale: the LIGATE Approach
DESCRIPTION:Poster\n\nAndrea Beccari (Dompé farmaceutici), Silvano Coletti
  (Chelonia SA), Biagio Cosenza (Universitŕ di Salerno), Andrew Emerson (CI
 NECA), Thomas Fahringer (University of Innsbruck), Daniele Gregori (E4 Eng
 ineering), Philipp Gschwandtner (UIBK), Erik Lindahl (KTH Royal Institute 
 of Technology), Jan Martinovic (IT4Innovations National Supercomputing Cen
 ter), Gianluca Palermo (Politecnico di Milano), and Torsten Schwede (Unive
 rsity of Basel)\n\nToday digital revolution is having a dramatic impact on
  the pharmaceutical industry and the entire healthcare system. The impleme
 ntation of machine learning, extreme-scale computer simulations, and big d
 ata analytics in the drug design and development process offers an excelle
 nt opportunity to lower the risk of investment and reduce the time to the 
 patient. Within the LIGATE project, we aim to integrate, extend, and co-de
 sign best-in-class European components to design Computer-Aided Drug Desig
 n (CADD) solutions exploiting today’s high-end supercomputers and tomorrow
 ’s Exascale resources, fostering European competitiveness in the field. Th
 e 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 cen
 ters at once permit to run an extreme scale in silico drug discovery campa
 ign in few days to respond promptly for example to a worldwide pandemic cr
 isis.\n\nSession Chair: Jibonananda Sanyal (National Renewable Energy Labo
 ratory)
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