Ligand Generator and portable drug discovery platform AT Exascale (Ligate)
Public support
Provider
Ministry of Education, Youth and Sports
Programme
—
Call for proposals
H2020-JTI-EuroHPC-2019-1
Main participants
Vysoká škola báňská - Technická univerzita Ostrava / IT4Innovations
Contest type
RP - Co-financing of EC programme
Contract ID
MSMT-40631/2020-20/2
Alternative language
Project name in Czech
Ligand Generator and portable drug discovery platform AT Exascale (Ligate)
Annotation in Czech
LIGATE project aims to integrate and codesign best in class European open-source components together with proprietary (European) IPs 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 highest speed along with the highest accuracy; further implementing the autotuning 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.
Scientific branches
R&D category
VV - Exeperimental development
OECD FORD - main branch
10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
OECD FORD - secondary branch
10609 - Biochemical research methods
OECD FORD - another secondary branch
20205 - Automation and control systems
CEP - equivalent branches <br>(according to the <a href="http://www.vyzkum.cz/storage/att/E6EF7938F0E854BAE520AC119FB22E8D/Prevodnik_oboru_Frascati.pdf">converter</a>)
AF - Documentation, librarianship, work with information<br>BC - Theory and management systems<br>BD - Information theory<br>CE - Biochemistry<br>EB - Genetics and molecular biology<br>IN - Informatics<br>JD - Use of computers, robotics and its application
Solution timeline
Realization period - beginning
Jan 1, 2021
Realization period - end
Apr 30, 2024
Project status
K - Ending multi-year project
Latest support payment
Feb 7, 2024
Data delivery to CEP
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data delivery code
CEP24-MSM-MC-R
Data delivery date
Feb 19, 2024
Finance
Total approved costs
6,355 thou. CZK
Public financial support
6,355 thou. CZK
Other public sources
0 thou. CZK
Non public and foreign sources
0 thou. CZK