TY  - JOUR
AU  - Kiirikki, Anne M.
AU  - Antila, Hanne S.
AU  - Bort, Lara S.
AU  - Buslaev, Pavel
AU  - Favela-Rosales, Fernando
AU  - Ferreira, Tiago Mendes
AU  - Fuchs, Patrick F. J.
AU  - Garcia-Fandino, Rebeca
AU  - Gushchin, Ivan
AU  - Kav, Batuhan
AU  - Kučerka, Norbert
AU  - Kula, Patrik
AU  - Kurki, Milla
AU  - Kuzmin, Alexander
AU  - Lalitha, Anusha
AU  - Lolicato, Fabio
AU  - Madsen, Jesper J.
AU  - Miettinen, Markus S.
AU  - Mingham, Cedric
AU  - Monticelli, Luca
AU  - Nencini, Ricky
AU  - Nesterenko, Alexey M.
AU  - Piggot, Thomas J.
AU  - Piñeiro, Ángel
AU  - Reuter, Nathalie
AU  - Samantray, Suman
AU  - Suárez-Lestón, Fabián
AU  - Talandashti, Reza
AU  - Ollila, O. H. Samuli
TI  - Overlay databank unlocks data-driven analyses of biomolecules for all
JO  - Nature Communications
VL  - 15
IS  - 1
SN  - 2041-1723
CY  - [London]
PB  - Nature Publishing Group UK
M1  - FZJ-2024-03001
SP  - 1136
PY  - 2024
AB  - Tools based on artificial intelligence (AI) are currently revolutionising many fields, yet their applications are often limited by the lack of suitable training data in programmatically accessible format. Here we propose an effective solution to make data scattered in various locations and formats accessible for data-driven and machine learning applications using the overlay databank format. To demonstrate the practical relevance of such approach, we present the NMRlipids Databank—a community-driven, open-for-all database featuring programmatic access to quality-evaluated atom-resolution molecular dynamics simulations of cellular membranes. Cellular membrane lipid composition is implicated in diseases and controls major biological functions, but membranes are difficult to study experimentally due to their intrinsic disorder and complex phase behaviour. While MD simulations have been useful in understanding membrane systems, they require significant computational resources and often suffer from inaccuracies in model parameters. Here, we demonstrate how programmable interface for flexible implementation of data-driven and machine learning applications, and rapid access to simulation data through a graphical user interface, unlock possibilities beyond current MD simulation and experimental studies to understand cellular membranes. The proposed overlay databank concept can be further applied to other biomolecules, as well as in other fields where similar barriers hinder the AI revolution.
LB  - PUB:(DE-HGF)16
C6  - 38326316
UR  - <Go to ISI:>//WOS:001159313700005
DO  - DOI:10.1038/s41467-024-45189-z
UR  - https://juser.fz-juelich.de/record/1025607
ER  -