| AceDRG: a stereochemical description generator for ligands F Long, RA Nicholls, P Emsley, S Gražulis, A Merkys, A Vaitkus, ... Acta Crystallographica Section D: Structural Biology 73 (2), 112-122, 2017 | 367 | 2017 |
| Validation of the crystallography open database using the crystallographic information framework A Vaitkus, A Merkys, S Gražulis Journal of applied crystallography 54 (2), 661-672, 2021 | 349 | 2021 |
| COD:: CIF:: Parser: an error-correcting CIF parser for the Perl language A Merkys, A Vaitkus, J Butkus, M Okulič-Kazarinas, V Kairys, S Gražulis Journal of applied crystallography 49 (1), 292-301, 2016 | 263 | 2016 |
| Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database M Quirós, S Gražulis, S Girdzijauskaitė, A Merkys, A Vaitkus Journal of cheminformatics 10 (1), 23, 2018 | 248 | 2018 |
| Computing stoichiometric molecular composition from crystal structures S Gražulis, A Merkys, A Vaitkus, M Okulič-Kazarinas Journal of applied crystallography 48 (1), 85-91, 2015 | 241 | 2015 |
| OPTIMADE, an API for exchanging materials data CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ... Scientific data 8 (1), 217, 2021 | 101 | 2021 |
| Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions A Merkys, A Vaitkus, A Grybauskas, A Konovalovas, M Quirós, S Gražulis Journal of cheminformatics 15 (1), 25, 2023 | 80 | 2023 |
| Raman Open Database: first interconnected Raman–X-ray diffraction open-access resource for material identification Y El Mendili, A Vaitkus, A Merkys, S Gražulis, D Chateigner, F Mathevet, ... Journal of applied crystallography 52 (3), 618-625, 2019 | 62 | 2019 |
| A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database A Vaitkus, A Merkys, T Sander, M Quirós, PA Thiessen, EE Bolton, ... Journal of Cheminformatics 15 (1), 123, 2023 | 53 | 2023 |
| Crystallography open database (COD) S Gražulis, A Merkys, A Vaitkus Handbook of materials modeling: Methods: Theory and modeling, 1863-1881, 2020 | 34 | 2020 |
| Validation and extraction of molecular-geometry information from small-molecule databases F Long, RA Nicholls, P Emsley, S Gražulis, A Merkys, A Vaitkus, ... Acta Crystallographica Section D: Structural Biology 73 (2), 103-111, 2017 | 20 | 2017 |
| PLBD: protein–ligand binding database of thermodynamic and kinetic intrinsic parameters D Lingė, M Gedgaudas, A Merkys, V Petrauskas, A Vaitkus, A Grybauskas, ... Database 2023, baad040, 2023 | 14 | 2023 |
| Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange ML Evans, J Bergsma, A Merkys, CW Andersen, OB Andersson, D Beltrán, ... Digital Discovery 3 (8), 1509-1533, 2024 | 9 | 2024 |
| Launching the theoretical crystallography open database S Graˇzulis, A Merkys, A Vaitkus, A Le Bail, D Chateigner, L Vilˇciauskas, ... Acta Crystallographica Section A: Foundations and Advances 70, C1736-C1736, 2014 | 7 | 2014 |
| Crystallography open database: history, development, and perspectives S Gražulis, A Merkys, A Vaitkus, D Chateigner, L Lutterotti, P Moeck, ... Materials Informatics: Methods, Tools and Applications, 1-39, 2019 | 6 | 2019 |
| Building a Hyperspectral library and its incorporation Into sparse unmixing for mineral identification T Bui, B Orberger, SB Blancher, A Mohammad-Djafari, H Pilliere, ... IGARSS 2018-2018 IEEE International Geoscience and Remote Sensing Symposium …, 2018 | 5 | 2018 |
| Proving the correctness of the algorithm for building a crystallographic space group K Petrauskas, A Merkys, A Vaitkus, L Laibinis, S Gražulis Journal of Applied Crystallography 55 (3), 515-525, 2022 | 1 | 2022 |
| Additional file 2 of A workflow for deriving chemical entities from crystallographic data and its application to the Crystallography Open Database A Vaitkus, A Merkys, T Sander, M Quirós, PA Thiessen, EE Bolton, ... Additional file 2 of A workflow for deriving chemical entities from …, 2024 | | 2024 |
| Towards the formally validated crystallographic software S Grazulis, A Merkys, A Vaitkus, K Petrauskas, L Laibinis ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 79, C304-C304, 2023 | | 2023 |
| Protein-Ligand Binding Database (PLBD) of Crystal Structures and Intrinsic Thermodynamic Parameters D Linge, M Gedgaudas, A Merkys, V Petrauskas, A Vaitkus, A Grybauskas, ... ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES 79, C602-C602, 2023 | | 2023 |
Saulius GrazulisSenior research fellow, Vilnius University, Life Sciences Center, Institute of BiotechnologyAdresse e-mail validée de ibt.lt
