Comparison of ab initio and density functional methods for vibrational analysis of TeCl4. - Attila Kovács; Gábor I. Csonka; György M. Keserü (J. Comput. Chem., 1998)

A virtual high throughput screen for high affinity cytochrome P450cam substrates. Implications for in silico prediction of drug metabolism. - György M. Keserü (J. Comput. Aided Mol. Des., 2001)

Hessian-free low-mode conformational search for large-scale protein loop optimization: application to c-jun N-terminal kinase JNK3. - István Kolossváry; György M. Keserü (J. Comput. Chem., 2001)

High-Throughput Prediction of Blood-Brain Partitioning: A Thermodynamic Approach. - György M. Keserü; László Molnár (J. Chem. Inf. Comput. Sci., 2001)

METAPRINT: A Metabolic Fingerprint. Application to Cassette Design for High-Throughput ADME Screening. - György M. Keserü; László Molnár (J. Chem. Inf. Comput. Sci., 2002)

Ensemble Docking into Flexible Active Sites. Critical Evaluation of FlexE against JNK-3 and beta-Secretase. - Tímea Polgár; György M. Keserü (J. Chem. Inf. Model., 2006)

Effective virtual screening protocol for CYP2C9 ligands using a screening site constructed from flurbiprofen and S-warfarin pockets. - Tímea Polgár; Dóra K. Menyhárd; György M. Keserü (J. Comput. Aided Mol. Des., 2007)

Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1). - Tímea Polgár; Csaba Magyar; István Simon; György M. Keserü (J. Chem. Inf. Model., 2007)

Activation Mechanism of the Human Histamine H4 Receptor - An Explicit Membrane Molecular Dynamics Simulation Study. - Balázs Jójárt; Robert Kiss; Béla Viskolcz; György M. Keserü (J. Chem. Inf. Model., 2008)

Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach. - Ákos Tarcsay; Robert Kiss; György M. Keserü (J. Comput. Aided Mol. Des., 2010)

Enthalpic Efficiency of Ligand Binding. - György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2010)

Virtual Fragment Docking by Glide: a Validation Study on 190 Protein-Fragment Complexes. - Mark Sandor; Robert Kiss; György M. Keserü (J. Chem. Inf. Model., 2010)

Multiple ligand docking by Glide: implications for virtual second-site screening. - Márton Vass; Ákos Tarcsay; György M. Keserü (J. Comput. Aided Mol. Des., 2012)

Thermodynamics of Fragment Binding. - György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2012)

Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor. - Robert Kiss; Mark Sandor; Anikó Gere; Éva Schmidt; György Balogh; Béla Kiss; László Molnár; Christian Lemmen; György M. Keserü (J. Chem. Inf. Model., 2012)

The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs. - Ákos Tarcsay; Gábor Paragi; Márton Vass; Balázs Jójárt; Ferenc Bogár; György M. Keserü (J. Chem. Inf. Model., 2013)

A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. - Ádám A. Kelemen; György G. Ferenczy; György M. Keserü (J. Comput. Aided Mol. Des., 2015)

Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. - Ádám A. Kelemen; György G. Ferenczy; György M. Keserü (J. Comput. Aided Mol. Des., 2015)

Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor. - Márton Vass; Balázs Jójárt; Ferenc Bogár; Gábor Paragi; György M. Keserü; Ákos Tarcsay (J. Comput. Aided Mol. Des., 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)

Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments. - Ádám A. Kelemen; Robert Kiss; György G. Ferenczy; László Kovács; Beáta Flachner; Zsolt Lorincz; 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)

Comparative Evaluation of Covalent Docking Tools. - Andrea Scarpino; György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2018)

The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study. - Zoltán Orgován; György G. Ferenczy; György M. Keserü (J. Comput. Aided Mol. Des., 2019)

Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials. - Levente M. Mihalovits; György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2019)

Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling. - Anita Rácz; György M. Keserü (J. Comput. Aided Mol. Des., 2020)

Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations. - Levente M. Mihalovits; György G. Ferenczy; György M. Keserü (J. Chem. Inf. Model., 2020)

Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery. - Amanda E. Wakefield; Christine Yueh; Dmitri Beglov; Marcelo Santos Castilho; Dima Kozakov; György M. Keserü; Adrian Whitty; Sandor Vajda (J. Chem. Inf. Model., 2020)

WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors. - Andrea Scarpino; László Petri; Damijan Knez; Tímea Imre; Péter Ábrányi-Balogh; György G. Ferenczy; Stanislav Gobec; György M. Keserü (J. Comput. Aided Mol. Des., 2021)

GPCRdb in 2021: integrating GPCR sequence, structure and function. - Albert J. Kooistra; Stefan Mordalski; Gáspár Pándy-Szekeres; Mauricio Esguerra; Alibek Mamyrbekov; Christian Munk; György M. Keserü; David E. Gloriam (Nucleic Acids Res., 2021)

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)

The G protein database, GproteinDb. - Gáspár Pándy-Szekeres; Mauricio Esguerra; Alexander S. Hauser; Jimmy Caroli; Christian Munk; Steven Pilger; György M. Keserü; Albert J. Kooistra; David E. Gloriam (Nucleic Acids Res., 2022)

GPCRdb in 2023: state-specific structure models using AlphaFold2 and new ligand resources. - Gáspár Pándy-Szekeres; Jimmy Caroli; Alibek Mamyrbekov; Ali A Kermani; György M. Keserü; Albert J. Kooistra; David E. Gloriam (Nucleic Acids Res., 2023)

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)