György G. Ferenczy

Publication Activity (10 Years)

Years Active: 1994-2021
Publications (10 Years): 10

Top Topics

Quantum Mechanics

Multiresolution

Page Segmentation

Desirability Function

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

J. Comput. Chem.

Publications

Andrea Scarpino, László Petri, Damijan Knez, Tímea Imre, Péter Ábrányi-Balogh, György G. Ferenczy, Stanislav Gobec, György M. Keserü
WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors. J. Comput. Aided Mol. Des. 35 (2) (2021)
Levente M. Mihalovits, György G. Ferenczy, György M. Keserü
Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations. J. Chem. Inf. Model. 60 (12) (2020)
Levente M. Mihalovits, György G. Ferenczy, György M. Keserü
Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials. J. Chem. Inf. Model. 59 (12) (2019)
Zoltán Orgován, György G. Ferenczy, György M. Keserü
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. 33 (9) (2019)
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) (2018)
Andrea Scarpino, György G. Ferenczy, György M. Keserü
Comparative Evaluation of Covalent Docking Tools. J. Chem. Inf. Model. 58 (7) (2018)
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) (2016)
Ádám A. Kelemen, Robert Kiss, György G. Ferenczy, László Kovács, Beáta Flachner, Zsolt Lorincz, György M. Keserü
Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments. J. Chem. Inf. Model. 56 (2) (2016)
Ádám A. Kelemen, György G. Ferenczy, György M. Keserü
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. J. Comput. Aided Mol. Des. 29 (1) (2015)
Ádám A. Kelemen, György G. Ferenczy, György M. Keserü
Erratum to: A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands. J. Comput. Aided Mol. Des. 29 (1) (2015)
György G. Ferenczy
Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation. J. Comput. Chem. 34 (10) (2013)
György G. Ferenczy
Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation. J. Comput. Chem. 34 (10) (2013)
György G. Ferenczy, György M. Keserü
Thermodynamics of Fragment Binding. J. Chem. Inf. Model. 52 (4) (2012)
György G. Ferenczy, György M. Keserü
Enthalpic Efficiency of Ligand Binding. J. Chem. Inf. Model. 50 (9) (2010)
György G. Ferenczy, János G. Ángyán
Intra- and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP-NDDO method. J. Comput. Chem. 22 (14) (2001)
Stuart R. Gooding, Peter J. Winn, Richard I. Maurer, György G. Ferenczy, John R. Miller, Jayne E. Harris, D. Vaughan Griffiths, Christopher A. Reynolds
Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate. J. Comput. Chem. 21 (6) (2000)
Peter J. Winn, György G. Ferenczy, Christopher A. Reynolds
Towards improved force fields: III. Polarization through modified atomic charges. J. Comput. Chem. 20 (7) (1999)
György G. Ferenczy, Gábor I. Csonka, Gábor Náray-Szabó, János G. Ángyán
Quantum mechanical/molecular mechanical self-consistent Madelung potential method for treatment of polar molecular crystals. J. Comput. Chem. 19 (1) (1998)
Vincent Théry, Daniel Rinaldi, Jean-Louis Rivail, Bernard Maigret, György G. Ferenczy
Quantum Mechanical Computations on Very Large Molecular Systems: The Local Self-Consistent Field Method. J. Comput. Chem. 15 (3) (1994)