Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. - Peter, Sonja; Siragusa, Lydia; Thomas, Morgan; Palomba, Tommaso; Cross, Simon; O'boyle, Noel M.; Bajusz, Dávid; Ferenczy, György G.; Keserü, György M.; Bottegoni, Giovanni; Bender, Brian Joseph; Chen, I-Jen; et al. (J. Chem. Inf. Model., 2024)

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

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

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

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

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

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

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

Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments. - Kelemen, Ádám A.; Kiss, Robert; Ferenczy, György G.; Kovács, László; Flachner, Beáta; Lorincz, Zsolt; Keserü, György M. (J. Chem. Inf. Model., 2016)

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

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

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation. - Ferenczy, György G. (J. Comput. Chem., 2013)

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation. - Ferenczy, György G. (J. Comput. Chem., 2013)

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

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

Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method. - Ferenczy, György G.; Ángyán, János G. (J. Comput. Chem., 2001)

Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate. - Gooding, Stuart R.; Winn, Peter J.; Maurer, Richard I.; Ferenczy, György G.; Miller, John R.; Harris, Jayne E.; Griffiths, D. Vaughan; Reynolds, Christopher A. (J. Comput. Chem., 2000)

Towards improved force fields: III. Polarization through modified atomic charges. - Winn, Peter J.; Ferenczy, György G.; Reynolds, Christopher A. (J. Comput. Chem., 1999)

Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals. - Ferenczy, György G.; Csonka, Gábor I.; Náray-Szabó, Gábor; Ángyán, János G. (J. Comput. Chem., 1998)

Quantum Mechanical Computations on Very Large Molecular Systems: The Local Self-Consistent Field Method. - Théry, Vincent; Rinaldi, Daniel; Rivail, Jean-Louis; Maigret, Bernard; Ferenczy, György G. (J. Comput. Chem., 1994)