György G. Ferenczy

21 papers Journal 21
YearRankTypeTitle / Venue / Authors
2024 J jnl
Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential.
J. Chem. Inf. Model.
Sonja Peter, Lydia Siragusa, Morgan C. 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
2024 J jnl
Effect of Water Networks On Ligand Binding: Computational Predictions vs Experiments.
J. Chem. Inf. Model.
Tibor Viktor Szalai, Dávid Bajusz, Rita Börzsei, Balázs Zoltán Zsidó, Janez Ilas, György G. Ferenczy, Csaba Hetényi, György M. Keserü
2021 J jnl
WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors.
J. Comput. Aided Mol. Des.
Andrea Scarpino, László Petri, Damijan Knez, Tímea Imre, Péter Ábrányi-Balogh, György G. Ferenczy, Stanislav Gobec, György M. Keserü
2020 J jnl
Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations.
J. Chem. Inf. Model.
Levente M. Mihalovits, György G. Ferenczy, György M. Keserü
2019 J jnl
Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials.
J. Chem. Inf. Model.
Levente M. Mihalovits, György G. Ferenczy, György M. Keserü
2019 J jnl
The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study.
J. Comput. Aided Mol. Des.
Zoltán Orgován, György G. Ferenczy, György M. Keserü
2018 J jnl
Comparative Evaluation of Covalent Docking Tools.
J. Chem. Inf. Model.
Andrea Scarpino, György G. Ferenczy, György M. Keserü
2018 J jnl
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.
Zoltán Orgován, György G. Ferenczy, Thomas Steinbrecher, Bence Szilágyi, Dávid Bajusz, György M. Keserü
2016 J jnl
Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening.
J. Chem. Inf. Model.
Dávid Bajusz, György G. Ferenczy, György M. Keserü
2016 J jnl
Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments.
J. Chem. Inf. Model.
Ádám A. Kelemen, Robert Kiss, György G. Ferenczy, László Kovács, Beáta Flachner, Zsolt Lorincz, György M. Keserü
2015 J jnl
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands.
J. Comput. Aided Mol. Des.
Ádám A. Kelemen, György G. Ferenczy, György M. Keserü
2015 J jnl
Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands.
J. Comput. Aided Mol. Des.
Ádám A. Kelemen, György G. Ferenczy, György M. Keserü
2013 J jnl
Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.
J. Comput. Chem.
György G. Ferenczy
2013 J jnl
Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.
J. Comput. Chem.
György G. Ferenczy
2012 J jnl
Thermodynamics of Fragment Binding.
J. Chem. Inf. Model.
György G. Ferenczy, György M. Keserü
2010 J jnl
Enthalpic Efficiency of Ligand Binding.
J. Chem. Inf. Model.
György G. Ferenczy, György M. Keserü
2001 J jnl
Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method.
J. Comput. Chem.
György G. Ferenczy, János G. Ángyán
2000 J jnl
Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate.
J. Comput. Chem.
Stuart R. Gooding, Peter J. Winn, Richard I. Maurer, György G. Ferenczy, John R. Miller, Jayne E. Harris, D. Vaughan Griffiths, Christopher A. Reynolds
1999 J jnl
Towards improved force fields: III. Polarization through modified atomic charges.
J. Comput. Chem.
Peter J. Winn, György G. Ferenczy, Christopher A. Reynolds
1998 J jnl
Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals.
J. Comput. Chem.
György G. Ferenczy, Gábor I. Csonka, Gábor Náray-Szabó, János G. Ángyán
1994 J jnl
Quantum Mechanical Computations on Very Large Molecular Systems: The Local Self-Consistent Field Method.
J. Comput. Chem.
Vincent Théry, Daniel Rinaldi, Jean-Louis Rivail, Bernard Maigret, György G. Ferenczy