G. Ferenczy

发表

Allosteric activation of metabotropic glutamate receptor 5

G. Keserű, B. Jójárt, Z. Orgován, 2019, Journal of biomolecular structure & dynamics.

Allosteric Molecular Switches in Metabotropic Glutamate Receptors

G. Keserű, Z. Orgován, G. Ferenczy, 2020, ChemMedChem.

Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.

M. Congreve, J. Mason, A. Doré, 2018, Journal of medicinal chemistry.

Thermodynamic profiling for fragment-based lead discovery and optimization

G. Keserű, G. Ferenczy, 2019, Expert opinion on drug discovery.

Binding thermodynamics discriminates fragments from druglike compounds: a thermodynamic description of fragment-based drug discovery.

G. Keserű, J. Ulander, G. Ferenczy, 2017, Drug discovery today.

Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia.

Stephen D Pickett, György G Ferenczy, György M Keserű, 2016, Journal of medicinal chemistry.

Transferable net atomic charges from a distributed multipole analysis for the description of electrostatic properties: a case study of saturated hydrocarbons

György G. Ferenczy, Christophe Chipot, Harold A. Scheraga, 1993 .

Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening

G. Keserű, G. Ferenczy, S. Gobec, 2019, Molecules.

Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)

R. Abagyan, T. Oprea, Y. Martin, 2016 .

Contribution of hydrophobic interactions to protein mechanical stability

G. Ferenczy, M. Kellermayer, 2022, Computational and structural biotechnology journal.

Fully polarizable QM/MM calculations: An application to the nonbonded iodine-oxygen interaction in dimethyl-2-iodobenzoylphosphonate

John R. Miller, C. Reynolds, P. Winn, 2000, J. Comput. Chem..

Fully polarizable QM/MM calculations: An application to the nonbonded iodine–oxygen interaction in dimethyl‐2‐iodobenzoylphosphonate

John R. Miller, C. Reynolds, P. Winn, 2000 .

The role of binding thermodynamics in medicinal chemistry optimizations

G. Keserű, G. Ferenczy, 2016 .

Computation of Drug-Binding Thermodynamics

G. Ferenczy, 2015 .

A road map for prioritizing warheads for cysteine targeting covalent inhibitors.

J. Kos, G. Keserű, J. Ilaš, 2018, European journal of medicinal chemistry.

Theory of dopant pairs in four-fold coordinated amorphous semiconductors

G. Ferenczy, S. Kugler, K. Kádas, 1998 .

Ligand Efficiency Metrics and their Use in Fragment Optimizations

G. Keserű, G. Ferenczy, 2016 .

Ensemble docking-based virtual screening yields novel spirocyclic JAK1 inhibitors.

G. Keserű, G. Ferenczy, D. Bajusz, 2016, Journal of molecular graphics & modelling.

Calculations on electrostatic properties of HY zeolite

J. Ángyán, G. Ferenczy, 1990 .

II. Discovery of a novel series of CXCR3 antagonists with a beta amino acid core.

G. Ferenczy, L. Balázs, Péter Buzder-Lantos, 2016, Bioorganic & medicinal chemistry letters.

Strictly Localised Molecular Orbitals in QM/MM Methods

G. Ferenczy, G. Náray‐Szabó, 2014 .

A QM/MM program using frozen localized orbitals and the Huzinaga equation

Mihály Kállay, G. Ferenczy, F. Bogár, 2015, Theoretical Chemistry Accounts.

Fragment-Sized and Bidentate (Immuno)Proteasome Inhibitors Derived from Cysteine and Threonine Targeting Warheads

G. Keserű, P. Ábrányi‐Balogh, G. Ferenczy, 2021, Cells.

Discovery of selective fragment-sized immunoproteasome inhibitors.

G. Keserű, P. Ábrányi‐Balogh, G. Ferenczy, 2021, European journal of medicinal chemistry.

Synthesis and Biochemical Evaluation of Lid-Open d-Amino Acid Oxidase Inhibitors

Ádám A. Kelemen, G. Keserű, G. Ferenczy, 2019, Molecules.

Next-Generation Heterocyclic Electrophiles as Small-Molecule Covalent MurA Inhibitors

G. Keserű, J. Ilaš, P. Ábrányi‐Balogh, 2022, Pharmaceuticals.

Fragment Based Approaches for Allosteric Metabotropic Glutamate Receptor (mGluR) Modulators.

G. Keserű, Z. Orgován, G. Ferenczy, 2019, Current topics in medicinal chemistry.

Estimation of Impurity Profiles of Drugs and Related Materials. 12. Isolation and Identification of an Isomeric Impurity in Danazol

G. Balogh, G. Ferenczy, S. Görög, 1995, Pharmaceutical Research.

Valence electronic structure of selected polyorganosiloxanes; x-ray photoelectron spectroscopy and quantum chemical studies

S. Suhai, I. Bertóti, G. Ferenczy, 1997 .

Intra‐ and intermolecular interactions in crystals of polar molecules. A study by the mixed quantum mechanical/molecular mechanical SCMP‐NDDO method

György G. Ferenczy, János G. Ángyán, J. Ángyán, 2001, J. Comput. Chem..

Quantum mechanical/molecular mechanical self‐consistent Madelung potential method for treatment of polar molecular crystals

György G. Ferenczy, Gábor I. Csonka, János G. Ángyán, 1998 .

Imidazo[1,2-c]quinazolines with lipid peroxidation inhibitory effect

A. Gere, G. Ferenczy, G. Tárkányi, 1998 .

Structure-based Virtual Screening Approaches in Kinase-directed Drug Discovery.

G. Keserű, G. Ferenczy, D. Bajusz, 2017, Current topics in medicinal chemistry.

Force generation by titin folding

G. Ferenczy, M. Kellermayer, P. Bianco, 2017, Protein science : a publication of the Protein Society.

Property-based characterization of kinase-like ligand space for library design and virtual screening

György G. Ferenczy, Dávid Bajusz, György M. Keserű, 2015 .

Optical Trapping Nanometry of Hypermethylated CPG-Island DNA.

G. Ferenczy, M. Kellermayer, P. Bianco, 2017, Biophysical journal.

The Structure-Derived Mechanism of Box H/ACA Pseudouridine Synthase Offers a Plausible Paradigm for Programmable RNA Editing

G. Tóth, M. Varga, G. Ferenczy, 2022, ACS Catalysis.

Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening

György G. Ferenczy, György M. Keserü, Dávid Bajusz, 2016, J. Chem. Inf. Model..

The role of quantum chemistry in covalent inhibitor design

Levente M. Mihalovits, G. Keserű, G. Ferenczy, 2021, International Journal of Quantum Chemistry.

Comparative Evaluation of Covalent Docking Tools

György G. Ferenczy, György M. Keserü, Andrea Scarpino, 2018, J. Chem. Inf. Model..

Prolyl oligopeptidase inhibition by N-acyl-pro-pyrrolidine-type molecules.

K. Kánai, G. Ferenczy, Z. Böcskei, 2008, Journal of medicinal chemistry.

Colour Polymorphism of a Bis(quinoxaline) Compound

J. Ángyán, G. Ferenczy, Z. Böcskei, 1999 .

Solute polarization and the design of cobalt complexes as redox-active therapeutic agents

C. Reynolds, P. Winn, Jian Hui Wu, 1999 .

Binding Mode Prediction and Virtual Screening Applications by Covalent Docking.

G. Keserű, G. Ferenczy, A. Scarpino, 2021, Methods in molecular biology.

Exact density functional and wave function embedding schemes based on orbital localization

György G. Ferenczy, Mihály Kállay, Bence Hégely, 2016 .

Catalytic Mechanism and Covalent Inhibition of UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials

György G. Ferenczy, György M. Keserü, Levente M. Mihalovits, 2019, J. Chem. Inf. Model..

A detailed mechanism of the oxidative half-reaction of d-amino acid oxidase: another route for flavin oxidation.

G. Ferenczy, D. Kiss, 2019, Organic & biomolecular chemistry.

MONTE CARLO SIMULATION OF AMORPHOUS SYSTEMS WITH THE FRAGMENT SELF-CONSISTENT FIELD METHOD

G. Csonka, G. Tóth, G. Ferenczy, 1997 .

Quantum-chemical model calculations on the acidic site of zeolites including Madelung-potential effects

J. Ángyán, G. Ferenczy, M. Allavena, 1990 .

On the enthalpic preference of fragment binding

G. Keserű, G. Ferenczy, 2016 .

Ion beam induced chemical effects in organosilicon polymers

I. Bertóti, M. Mohai, G. Ferenczy, 1996 .

Quantum Mechanical Study of the Hydride Shift Step in the Xylose Isomerase Catalytic Reaction with the Fragment Self-Consistent Field Method

P. Várnai, G. Ferenczy, G. Náray‐Szabó, 1999 .

Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations

Levente M. Mihalovits, G. Keserü, G. Ferenczy, 2020, J. Chem. Inf. Model..

Toward Improved Force Fields. 2. Effective Distributed Multipoles

György G. Ferenczy, Christopher A. Reynolds, Peter J. Winn, 1997 .

Toward Improved Force Fields. 1. Multipole-Derived Atomic Charges

C. Reynolds, P. Winn, G. Ferenczy, 1997 .

Drug discovery strategies and the preclinical development of D-amino-acid oxidase inhibitors as antipsychotic therapies

G. Keserű, G. Ferenczy, Bence Szilágyi, 2018, Expert opinion on drug discovery.

Discovery of isatin and 1H-indazol-3-ol derivatives as d-amino acid oxidase (DAAO) inhibitors.

G. Balogh, G. Keserű, K. Monostory, 2018, Bioorganic & medicinal chemistry.

Quantum mechanical computations on very large molecular systems: The local self‐consistent field method

György G. Ferenczy, Jean-Louis Rivail, Daniel Rinaldi, 1994, J. Comput. Chem..

The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case study

György G. Ferenczy, György M. Keserű, Zoltán Orgován, 2019, Journal of Computer-Aided Molecular Design.

How are fragments optimized? A retrospective analysis of 145 fragment optimizations.

György G Ferenczy, György M Keserű, G. Keserű, 2013, Journal of medicinal chemistry.

Thermodynamics guided lead discovery and optimization.

György G Ferenczy, György M Keserũ, G. Keserű, 2010, Drug discovery today.

Thermodynamics of Fragment Binding

György G. Ferenczy, György M. Keserü, G. Keserü, 2012, J. Chem. Inf. Model..

The neglect of diatomic differential overlap (NDDO) fragment self-consistent field method for the treatment of very large covalent systems

G. Csonka, G. Tóth, G. Ferenczy, 1994 .

NDDO fragment self‐consistent field approximation for large electronic systems

György G. Ferenczy, Jean-Louis Rivail, Gábor Náray-Szabó, 1992 .

Molecular wavefunctions from chemical bonds: the fragment self-consistent field theory

G. Ferenczy, G. Náray‐Szabó, 1992 .

Modeling polarization through induced atomic charges

György G. Ferenczy, Christopher A. Reynolds, C. Reynolds, 2001 .

Mechanistic and thermodynamic characterization of oxathiazolones as potent and selective covalent immunoproteasome inhibitors

Levente M. Mihalovits, G. Keserű, G. Ferenczy, 2021, Computational and structural biotechnology journal.

WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors

György G. Ferenczy, Damijan Knez, Stanislav Gobec, 2021, Journal of Computer-Aided Molecular Design.

Discovery of d-amino acid oxidase inhibitors based on virtual screening against the lid-open enzyme conformation.

G. Keserű, Ž. Skok, J. Ilaš, 2018, Bioorganic & medicinal chemistry letters.

Structure-Based Consensus Scoring Scheme for Selecting Class A Aminergic GPCR Fragments

László Kovács, Ádám A. Kelemen, Robert Kiss, 2016, J. Chem. Inf. Model..

Towards improved force fields: III. Polarization through modified atomic charges

György G. Ferenczy, Christopher A. Reynolds, Peter J. Winn, 1999, J. Comput. Chem..

I. Discovery of a novel series of CXCR3 antagonists. Multiparametric optimization of N,N-disubstituted benzylamines.

György G Ferenczy, Imre Bata, G. Ferenczy, 2016, Bioorganic & medicinal chemistry letters.

Crystal and electronic structure of two polymorphic modifications of famotidine. An experimental and theoretical study

J. Ángyán, G. Ferenczy, B. Hegedűs, 2000 .

Classical polarization in hybrid QM/MM methods.

Christopher J. R. Illingworth, Christopher J R Illingworth, Christopher A Reynolds, 2006, The journal of physical chemistry. A.

I. Discovery of a novel series of CXCR3 antagonists. Multiparametric optimization of N,N-disubstituted benzylamines.

G. Ferenczy, L. Balázs, Péter Buzder-Lantos, 2016, Bioorganic & medicinal chemistry letters.

The impact of binding thermodynamics on medicinal chemistry optimizations.

G. Keserű, G. Ferenczy, 2015, Future medicinal chemistry.

Enthalpic Efficiency of Ligand Binding

György G. Ferenczy, György M. Keserü, G. Keserü, 2010, J. Chem. Inf. Model..

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, 2014, Journal of Computer-Aided Molecular Design.

Mechanosensitive Structural States of Titin

G. Ferenczy, M. Kellermayer, P. Bianco, 2016 .

Application of Molecular Modeling in Analogue-Based Drug Discovery

G. Ferenczy, 2010 .

Calculation of wave‐functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation

G. Ferenczy, 2013, J. Comput. Chem..

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

György G. Ferenczy, Dávid Bajusz, Thomas Steinbrecher, 2018, Journal of Computer-Aided Molecular Design.

Protein electrostatics on personal computers

J. Ángyán, G. Ferenczy, J. Nagy, 1992 .

Quantum chemical calculations support pseudouridine synthase reaction through a glycal intermediate and provide details of the mechanism

G. Tóth, G. Ferenczy, D. Menyhárd, 2018, Theoretical Chemistry Accounts.

Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison with ab initio values

György G. Ferenczy, Christopher A. Reynolds, W. Graham Richards, 1989 .