Andrius Merkys

According to our database, Andrius Merkys authored at least 7 papers between 2012 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2023

A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database.

Antanas Vaitkus, Andrius Merkys, Thomas Sander, Miguel Quirós, Paul A. Thiessen, Evan E. Bolton, Saulius Grazulis

J. Cheminformatics, December, 2023

Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions.

Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas, Aleksandras Konovalovas, Miguel Quirós, Saulius Grazulis

J. Cheminformatics, December, 2023

PLBD: protein-ligand binding database of thermodynamic and kinetic intrinsic parameters.

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

Database J. Biol. Databases Curation, 2023

2020

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance.

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

CoRR, 2020

2018

Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database.

Miguel Quirós, Saulius Grazulis, Saule Girdzijauskaite, Andrius Merkys, Antanas Vaitkus

J. Cheminformatics, 2018

2017

A posteriori metadata from automated provenance tracking: integration of AiiDA and TCOD.

Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Grazulis, Giovanni Pizzi

J. Cheminformatics, 2017

2012

Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration.

Saulius Grazulis, Adriana Daskevic, Andrius Merkys, Daniel Chateigner, Luca Lutterotti, Miguel Quirós, Nadezhda R. Serebryanaya, Peter Moeck, Robert T. Downs, Armel Le Bail

Nucleic Acids Res., 2012