Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations? - Dávid Bajusz; Anita Rácz; Károly Héberger (J. Cheminformatics, 2015)

Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening. - Dávid Bajusz; György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2016)

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. - Zoltán Orgován; György G. Ferenczy; Thomas Steinbrecher; Bence Szilágyi; Dávid Bajusz; György M. Keserü (J. Comput. Aided Mol. Des., 2018)

Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints. - Anita Rácz; Dávid Bajusz; Károly Héberger (J. Cheminformatics, 2018)

Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics†. - Ramón Alain Miranda-Quintana; Dávid Bajusz; Anita Rácz; Károly Héberger (J. Cheminformatics, 2021)

Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection. - Ramón Alain Miranda-Quintana; Anita Rácz; Dávid Bajusz; Károly Héberger (J. Cheminformatics, 2021)

Extended continuous similarity indices: theory and application for QSAR descriptor selection. - Anita Rácz; Timothy B. Dunn; Dávid Bajusz; Taewon David Kim; Ramón Alain Miranda-Quintana; Károly Héberger (J. Comput. Aided Mol. Des., 2022)

Molecular Dynamics Simulations and Diversity Selection by Extended Continuous Similarity Indices. - Anita Rácz; Levente M. Mihalovits; Dávid Bajusz; Károly Héberger; Ramón Alain Miranda-Quintana (J. Chem. Inf. Model., 2022)

Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors. - Amanda E. Wakefield; Dávid Bajusz; Dima Kozakov; György M. Keserü; Sandor Vajda (J. Chem. Inf. Model., 2022)

SH2db, an information system for the SH2 domain. - Dávid Bajusz; Gáspár Pándy-Szekeres; Ágnes Takács; Elvin D. de araujo; György M. Keserü (Nucleic Acids Res., 2023)

Exploring Chemical Spaces in the Billion Range: Is Docking a Computational Alternative to DNA-Encoded Libraries? - Levente M. Mihalovits; Tibor Viktor Szalai; Dávid Bajusz; György M. Keserü (J. Chem. Inf. Model., 2024)

Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. - 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; et al. (J. Chem. Inf. Model., 2024)

Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments. - Tibor Viktor Szalai; Dávid Bajusz; Rita Börzsei; Balázs Zoltán Zsidó; Janez Ilas; György G. Ferenczy; Csaba Hetényi; György M. Keserü (J. Chem. Inf. Model., 2024)

Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors. - Tibor Viktor Szalai; Nikolett Péczka; Levente Sipos-Szabó; László Petri; Dávid Bajusz; György M. Keserü (J. Chem. Inf. Model., 2025)