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ORCIDAndrius Merkys
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2020 – today
- 2023
[j6]Darius Linge
, Marius Gedgaudas, Andrius Merkys, Vytautas Petrauskas, Antanas Vaitkus, Algirdas Grybauskas, Vaida Paketuryte, Asta Zubriene, Audrius Zaksauskas, Aurelija Mickeviciute, Joana Smirnoviene, Lina Baranauskiene, Edita Capkauskaite, Virginija Dudutiene, Ernestas Urniezius, Aleksandras Konovalovas, Egidijus Kazlauskas, Kirill Shubin, Helgi B. Schiöth, Wen-Yih Chen, John E. Ladbury, Saulius Grazulis, Daumantas Matulis:
PLBD: protein-ligand binding database of thermodynamic and kinetic intrinsic parameters. Database J. Biol. Databases Curation 2023 (2023)- [j5]Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas, Aleksandras Konovalovas, Miguel Quirós, Saulius Grazulis:
Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions. J. Cheminformatics 15(1): 25 (2023) - [j4]Antanas Vaitkus, Andrius Merkys, Thomas Sander, Miguel Quirós, Paul A. Thiessen, Evan E. Bolton, Saulius Grazulis:
A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database. J. Cheminformatics 15(1): 123 (2023) - 2020
- [i1]Sebastiaan P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper W. Andersen, Francisco F. Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, Giovanni Pizzi:
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. CoRR abs/2003.12476 (2020)
2010 – 2019
- 2018
- [j3]Miguel Quirós, Saulius Grazulis, Saule Girdzijauskaite, Andrius Merkys, Antanas Vaitkus:
Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database. J. Cheminformatics 10(1): 23:1-23:17 (2018) - 2017
- [j2]Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Grazulis, Giovanni Pizzi:
A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD. J. Cheminformatics 9(1): 56:1-56:11 (2017) - 2012
- [j1]Saulius Grazulis, Adriana Daskevic, Andrius Merkys, Daniel Chateigner, Luca Lutterotti, Miguel Quirós, Nadezhda R. Serebryanaya, Peter Moeck, Robert T. Downs, Armel Le Bail:
Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration. Nucleic Acids Res. 40(Database-Issue): 420-427 (2012)
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