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Journal Articles
- 2024
[j13]Sonja Peter
, Lydia Siragusa, Morgan Thomas, Tommaso Palomba, Simon Cross, Noel M. O'boyle, Dávid Bajusz, György G. Ferenczy, György M. Keserü, Giovanni Bottegoni, Brian Joseph Bender, I-Jen Chen, Chris de Graaf:
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. J. Chem. Inf. Model. 64(21): 8176-8192 (2024)- [j12]Levente M. Mihalovits, Tibor V. Szalai, Dávid Bajusz, György M. Keserü:
Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries? J. Chem. Inf. Model. 64(23): 8963-8979 (2024) - [j11]Tibor Viktor Szalai, Dávid Bajusz, Rita Börzsei, Balázs Zoltán Zsidó, Janez Ilas, György G. Ferenczy, Csaba Hetényi, György M. Keserü:
Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments. J. Chem. Inf. Model. 64(23): 8980-8998 (2024) - 2023
- [j10]Dávid Bajusz, Gáspár Pándy-Szekeres, Ágnes Takács, Elvin D. de araujo, György M. Keserü:
SH2db, an information system for the SH2 domain. Nucleic Acids Res. 51(W1): 542-552 (2023) - 2022
- [j9]Anita Rácz, Timothy B. Dunn, Dávid Bajusz, Taewon David Kim, Ramón Alain Miranda-Quintana, Károly Héberger:
Extended continuous similarity indices: theory and application for QSAR descriptor selection. J. Comput. Aided Mol. Des. 36(3): 157-173 (2022) - [j8]Anita Rácz, Levente M. Mihalovits, Dávid Bajusz, Károly Héberger, Ramón Alain Miranda-Quintana:
Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices. J. Chem. Inf. Model. 62(14): 3415-3425 (2022) - [j7]Amanda E. Wakefield, Dávid Bajusz, Dima Kozakov, György M. Keserü, Sandor Vajda:
Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors. J. Chem. Inf. Model. 62(20): 4937-4954 (2022) - 2021
- [j6]Ramón Alain Miranda-Quintana, Dávid Bajusz, Anita Rácz, Károly Héberger:
Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics†. J. Cheminformatics 13(1): 32 (2021) - [j5]Ramón Alain Miranda-Quintana, Anita Rácz, Dávid Bajusz, Károly Héberger:
Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection. J. Cheminformatics 13(1): 33 (2021) - 2018
- [j4]Zoltán Orgován, György G. Ferenczy, Thomas Steinbrecher, Bence Szilágyi, Dávid Bajusz, György M. Keserü:
Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of d-amino acid oxidase inhibitors. J. Comput. Aided Mol. Des. 32(2): 331-345 (2018) - [j3]Anita Rácz, Dávid Bajusz, Károly Héberger:
Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints. J. Cheminformatics 10(1): 48:1-48:12 (2018) - 2016
- [j2]Dávid Bajusz, György G. Ferenczy, György M. Keserü:
Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening. J. Chem. Inf. Model. 56(1): 234-247 (2016) - 2015
- [j1]Dávid Bajusz, Anita Rácz, Károly Héberger:
Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? J. Cheminformatics 7: 20:1-20:13 (2015)
Coauthor Index
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