Recent publications
- Discovery of selective fragment-sized immunoproteasome inhibitors
Levente Kollár, Martina Gobec, Bence Szilágyi, Matic Proj, Damijan Knez, Péter Ábrányi-Balogh, László Petri, Tímea Imre, Dávid Bajusz, György G. Ferenczy, Stanislav Gobec, György M. Keserű, Izidor Sosič
European Journal of Medicinal Chemistry, 2021, 219, 113455. - Vinylation of α-Aminoazoles with Triethylamine: A General Strategy to Construct Azolo[1,5-a]pyrimidines with a Nonsubstituted Ethylidene Fragment
Qinghe Gao, Zhenhua Sun, Qinfei Xia, Ruonan Li, Wenlong Wang, Siwei Ma, Yixin Chai, Manman Wu, Wei Hu, Péter Ábrányi-Balogh, György M. Keserű, and Xinya Han
Organic Letters, 2021, 23 (7), 2664-2669. - Synthesis and characterization of new fluorescent boro-β-carboline dyes
Dénes Szepesi Kovács, Imre Hajdu, Gergely Mészáros, Lucia Wittner, Domokos Meszéna, Estilla Zsófia Tóth, Zita Hegedűs, Ivan Ranđelović, József Tóvári, Tímea Szabó, Bence Szilágyi, Mátyás Milen, György Miklós Keserű, Péter Ábrányi-Balogh
RSC Advances, 2021, 11, 12802-12807. - Assessment of Tractable Cysteines for Covalent Targeting by Screening Covalent Fragments
László Petri, Dr. Péter Ábrányi‐Balogh, Dr. Imre Tímea, Dr. Gyula Pálfy, Prof. Dr. András Perczel, Dr. Damijan Knez, Dr. Martina Hrast, Dr. Martina Gobec, Dr. Izidor Sosič, Dr. Kinga Nyíri, Prof. Dr. Beáta G. Vértessy, Niklas Jänsch, Charlotte Desczyk, Prof. Dr. Franz‐Josef Meyer‐Almes, Iza Ogris, Dr. Simona Golič Grdadolnik, Luca Giacinto Iacovino, Prof. Dr. Claudia Binda, Prof. Dr. Stanislav Gobec, Prof. Dr. György M. Keserű
ChemBioChem, 2021, 22 (4), 743-753. - Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification
Anita Rácz, Dávid Bajusz, Károly Héberger
Molecules, 2021, 26 (4), 1111. - 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 and György M. Keserű
Journal of Computer-Aided Molecular Design, 2021, in press - Effect of An 84-bp Deletion of the Receptor-Binding Domain on the ACE2 Binding Affinity of the SARS-CoV-2 Spike Protein: An In Silico Analysis
Gábor Kemenesi, Gábor Endre Tóth, Dávid Bajusz, György M. Keserű, Gabriella Terhes, Katalin Burián, Safia Zeghbib, Balázs A. Somogyi, Ferenc Jakab
Genes, 2021, 12 (2), 194. - Novel potent (dihydro)benzofuranyl piperazines as human histamine receptor ligands – Functional characterization and modeling studies on H3 and H4 receptors
Michelle F. Corrêa, André L. Balico-Silva, Dóra J. Kiss, Gustavo A.B. Fernandes, Jhonatan C. Maraschin, Lucas T. Parreiras-e-Silva, Marina T. Varela, Sarah C. Simões, Michel Bouvier, György M. Keserű, Claudio M. Costa-Neto, João Paulo S. Fernandes
Bioorganic & Medicinal Chemistry, 2021, 30, 115924. - 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 Keserű, David E Gloriam
Nucleic Acids Research, 2021, 49 (D1), D335-D343. - Continuous-Flow Synthesis of Thioureas, Enabled by Aqueous Polysulfide Solution
András Gy. Németh, Renáta Szabó, György Orsy, István M. Mándity, György M. Keserű, Péter Ábrányi-Balogh
Molecules, 2021, 26 (2), 303. - Allosteric Molecular Switches in Metabotropic Glutamate Receptors
Zoltán Orgován, György G. Ferenczy, György M. Keserű
ChemMedChem, 2021, 16 (1), 81-93. - Multicriteria decision making for evergreen problems in food science by sum of ranking differences
Attila Gere, Anita Rácz, Dávid Bajusz, Károly Héberger
Food Chemistry, 2021, 344, 128617. - Chromatography‐Free Multicomponent Synthesis of Thioureas Enabled by Aqueous Solution of Elemental Sulfur
András Gy. Németh, Renáta Szabó, Attila Domján, György M. Keserű, Péter Ábrányi‐Balogh
ChemistryOpen, 2021, 10, 16-27. - Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations
Levente M. Mihalovits, György G. Ferenczy, György M. Keserű
Journal of Chemical Information and Modeling, 2020, 60 (12), 6579-6594. - Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery
Amanda E. Wakefield, Christine Yueh, Dmitri Beglov, Marcelo S. Castilho, Dima Kozakov, György M. Keserű, Adrian Whitty, Sandor Vajda
Journal of Chemical Information and Modeling, 2020, 60 (12), 6612-6623. - Covalent Docking in Drug Discovery: Scope and Limitations
Andrea Scarpino, György G. Ferenczy, György M. Keserű
Current Pharmaceutical Design, 2020, 26 (44), 5684-5699. - Bromo-Cyclobutenaminones as New Covalent UDP-N-Acetylglucosamine Enolpyruvyl Transferase (MurA) Inhibitors
David J. Hamilton, Péter Ábrányi-Balogh, Aaron Keeley, László Petri, Martina Hrast, Tímea Imre, Maikel Wijtmans, Stanislav Gobec, Iwan J. P. de Esch, György M. Keserű
Pharmaceuticals, 2020, 13 (11), 362. - Controlling receptor function from the extracellular vestibule of G-protein coupled receptors
Attila Egyed, Katalin Domány-Kovács, Bence Koványi, Ferenc Horti, Dalma Kurkó, Dóra Judit Kiss, Gáspár Pándy-Szekeres, Istvan Greiner, György Miklós Keserű
Chemical Communications, 2020, 56, 14167-14170. - Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
Alice Douangamath, Daren Fearon, Paul Gehrtz, Tobias Krojer, Petra Lukacik, C. David Owen, Efrat Resnick, Claire Strain-Damerell, Anthony Aimon, Péter Ábrányi-Balogh, José Brandão-Neto, Anna Carbery, Gemma Davison, Alexandre Dias, Thomas D. Downes, Louise Dunnett, Michael Fairhead, James D. Firth, S. Paul Jones, Aaron Keeley, György M. Keserü, Hanna F. Klein, Mathew P. Martin, Martin E. M. Noble, Peter O’Brien, Ailsa Powell, Rambabu N. Reddi, Rachael Skyner, Matthew Snee, Michael J. Waring, Conor Wild, Nir London, Frank von Delft, Martin A. Walsh
Nature Communications, 2020, 11, 5047. - Structural impact of GTP binding on downstream KRAS signaling
Dóra K. Menyhárd, Gyula Pálfy, Zoltán Orgován, István Vida, György M. Keserű, András Perczel
Chemical Science, 2020, 11, 9272-9289. - An electrophilic warhead library for mapping the reactivity and accessibility of tractable cysteines in protein kinases
László Petri, Attila Egyed, Dávid Bajusz, Tímea Imre, Anasztázia Hetényi, Tamás Martinek, Péter Ábrányi-Balogh, György M.Keserű
European Journal of Medicinal Chemistry, 2020, 207, 112836. - Prospective Evaluation of Spent Sulfuric Acid Recovery by Process Simulation
Krisztina Várnai, László Petri, Lajos Nagy
Periodica Polytechnica Chemical Engineering, 2020, 65 (2), 243-250. - Comprehensive chemometric classification of snack products based on their near infrared spectra
Eszter Benes, Dávid Bajusz, Attila Gere, Marietta Fodor, Anita Rácz
LWT, 2020, 133, 110130. - Small molecule inhibitors of RAS proteins with oncogenic mutations
Zoltán Orgován, György M. Keserű
Cancer and Metastasis Reviews, 2020, 39, 1107-1126. - Rearrangement of o-(pivaloylaminomethyl)benzaldehydes: an experimental and computational study
Csilla Hargitai, Györgyi Koványi-Lax, Tamás Nagy, Péter Ábrányi-Balogh, András Dancsó, Gábor Tóth, Judit Halász, Angéla Pandur, Gyula Simig, Balázs Volk
Beilstein Journal of Organic Chemistry, 2020, 16, 1636-1648. - Targeting STAT3 and STAT5 in Cancer
Elvin D. de Araujo, György M. Keserű, Patrick T. Gunning, Richard Moriggl
Cancers, 2020, 12 (8), 2002. - Targeting an Intrinsically Disordered Protein by Covalent Modification
Hung Huy Nguyen, Péter Ábrányi-Balogh, László Petri, Attila Mészáros, Kris Pauwels, Guy Vandenbussche, György Miklós Keserű, Peter Tompa
In: Intrinsically Disordered Proteins (eds. Birthe B. Kragelund, Karen Skriver), Springer, 2020, pp. 835-854. - Synthesis and In Vitro Anticancer Evaluation of Novel Chrysin and 7-Aminochrysin Derivatives
Szabolcs Mayer, Péter Keglevich, Péter Ábrányi-Balogh, Áron Szigetvári, Miklós Dékány, Csaba Szántay Jr, László Hazai
Molecules, 2020, 25 (4), 888. - Cysteine specific bioconjugation with benzyl isothiocyanates
László Petri, Péter A. Szijj, Ádám Kelemen, Tímea Imre, Ágnes Gömöry, Maximillian T. W. Lee, Krisztina Hegedűs, Péter Ábrányi-Balogh, Vijay Chudasama and György Miklós Keserű
RSC Advances, 2020, 10, 14928-14936. - Covalent fragment libraries in drug discovery
Aaron Keeley, László Petri, Péter Ábrányi-Balogh, György M.Keserű
Drug Discovery Today, 2020, 25 (6), 983-996. - Large-scale evaluation of cytochrome P450 2C9 mediated drug int eraction potential with machine learning-based consensus modeling
Anita Rácz and György M. Keserű
Journal of Computer-Aided Molecular Design, 2020, 34, 831-839. - The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling
Martha E. Sommer, Jana Selent, Jens Carlsson, Chris De Graaf, David E. Gloriam, Gyorgy M. Keseru, Mickey Kosloff, Stefan Mordalski, Aurelien Rizk, Mette M. Rosenkilde, Eddy Sotelo, Johanna K. S. Tiemann, Andrew Tobin, Nina Vardjan, Maria Waldhoer, Peter Kolb
ACS Pharmacology & Translational Science, 2020, 3 (2), 361-370. - Discovery of a novel kinase hinge binder fragment by dynamic undocking
Moira Rachman, Dávid Bajusz, Anasztázia Hetényi, Andrea Scarpino, Balázs Merő, Attila Egyed, László Buday, Xavier Barril, György M. Keserű
RSC Medicinal Chemistry, 2020, 11 (5), 552-558. Cover image - Comparative reactivity analysis of small-molecule thiol surrogates
László Petri, Péter Ábrányi-Balogh, Petra Regina Varga, Tímea Imre, György Miklós Keserű
Bioorganic & Medicinal Chemistry, 2020, 28 (7), 115357. - Human serum albumin binding in a vial: a novel UV-pH titration method to assist drug design
Gergő Dargó, Dávid Bajusz, Kristóf Simon, Judit Müller, György T. Balogh
Journal of Medicinal Chemistry, 2020, 63 (4), 1763-1774. - Thermodynamic profiling for fragment-based lead discovery and optimization
György G. Ferenczy, György M. Keserű
Expert Opinion on Drug Discovery, 2020, 15 (1), 117-129. - Discovery of dihydropyrazino-benzimidazole derivatives as metabotropic glutamate receptor-2 (mGluR2) positive allosteric modulators (PAMs)
György Szabó, Sándor Kolok, Zoltán Orgován, Mónika Vastag, Zoltán Béni, János Kóti, Katalin Sághy, György I. Lévay, István Greiner, György M. Keserű
European Journal of Medicinal Chemistry, 2020, 186, 111881. - Application of Boroisoquinoline Fluorophores as Chemodosimeters for Fluoride Ion and Pd (0)
Dénes Sóvári, György Miklós Keserű, Péter Ábrányi-Balogh
Materials, 2020, 13 (1), 199. - Covalent Inhibition of the Histamine H3 Receptor
Gábor Wágner, Tamara A. M. Mocking, Albert J. Kooistra, Inna Slynko, Péter Ábrányi-Balogh, György M. Keserű, Maikel Wijtmans, Henry F. Vischer, Iwan J. P. de Esch and Rob Leurs
Molecules, 2019, 24 (24), 4541. - Allosteric activation of metabotropic glutamate receptor 5
Balázs Jójárt, Zoltán Orgován, Árpád Márki, Gáspár Pándy-Szekeres, György G. Ferenczy, György M. Keserű
Journal of Biomolecular Structure and Dynamics, 2020, 38 (9), 2624-2632. - A checkpoint kinase 1 expressziója és gátlása TP53-mutációt hordozó rosszindulatú daganatokban
Ősz Ágnes, Aszódi Boglárka, Vajda Réka, Keserű György Miklós, Moll Herwig P, Casanova Emilio, Győrffy Balázs
Magyar Onkológia, 2019, 63 (4), 345-352. - Allélspecifikus inhibitorok nyomában: a RASopátia konzorcium célpontjában a KRAS fehérje onkogén mutációi
Nyíri Kinga, Koppány Gergely, Pálfy Gyula, Vida István, Tóth Szilárd, Orgován Zoltán, Ivan Ranđelović, Baranyi Marcell, Molnár Eszter, Keserű György Miklós, Tóvári József, Perczel András, Vértessy G. Beáta, Tímár József
Magyar Onkológia, 2019, 63 (4), 310-319. - A Mechanistic Study on the Tautomerism of H-Phosphonates, H-Phosphinates and Secondary Phosphine Oxides
Daniella Vincze, Péter Ábrányi-Balogh, Péter Bagi and György Keglevich
Molecules, 2019, 24 (21), 3859. - Direct Targeting Options for STAT3 and STAT5 in Cancer
Anna Orlova, Christina Wagner, Elvin D. de Araujo, Dávid Bajusz, Heidi A. Neubauer, Marco Herling, Patrick T. Gunning, György M. Keserű, Richard Moriggl
Cancers, 2019, 11 (12), 1930. - 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 Keserű
Journal of Chemical Information and Modeling, 2019, 59 (12), 5161-5173. - Structural Implications of STAT3 and STAT5 SH2 Domain Mutations
Elvin D. de Araujo, Anna Orlova, Heidi A. Neubauer, Dávid Bajusz, Hyuk-Soo Seo, Sirano Dhe-Paganon, György M. Keserű, Richard Moriggl, Patrick T. Gunning
Cancers, 2019, 11 (11), 1757. - 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. Keserű
Journal of Computer-Aided Molecular Design, 2019, 33 (9), 787-797. - A detailed mechanism of the oxidative half-reaction of D-amino acid oxidase: another route for flavin oxidation
Dóra Judit Kiss, György G. Ferenczy
Organic & Biomolecular Chemistry, 2019, 17, 7973-7984. - Fragment Based Approaches for Allosteric Metabotropic Glutamate Receptor (mGluR) Modulators
Zoltán Orgován, György G. Ferenczy, György M. Keserű
Current Topics in Medicinal Chemistry, 2019, 19 (19), 1768-1781. - Multi-Level Comparison of Machine Learning Classifiers and Their Performance Metrics
Anita Rácz, Dávid Bajusz, Károly Héberger
Molecules, 2019, 24 (15), 2811. - Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking
Dávid Bajusz, Anita Rácz, Károly Héberger
Molecules, 2019, 24 (15), 2690. - Synthesis of 1-aryl-3H-[1,2,5]triazepino[5,4-a]benzimidazol-4(5H)-ones and quantum chemical investigation of the rotamers of the Boc-protected hydrazide key intermediate
Mátyás Milen, Tímea Szabó, András Dancsó, Péter Ábrányi-Balogh, Balázs Volk
Mendeleev Communications, 2019, 29 (3), 294-295. - Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening
Andrea Scarpino, Dávid Bajusz, Matic Proj, Martina Gobec, Izidor Sosič, Stanislav Gobec, György G. Ferenczy, György M. Keserű
Molecules, 2019, 24 (14), 2590. - First reported propylphosphonic anhydride (T3P®) mediated Robinson–Gabriel cyclization. Synthesis of natural and unnatural 5-(3-indolyl)oxazoles
Tímea Szabó, András Dancsó, Péter Ábrányi-Balogh, Balázs Volk, Mátyás Milen
Tetrahedron Letters, 2019, 60 (20), 1353-1356. - A novel three-component reaction between isocyanides, alcohols or thiols and elemental sulfur: a mild, catalyst-free approach towards O-thiocarbamates and dithiocarbamates
András György Németh, György Miklós Keserű, Péter Ábrányi-Balogh
Beilstein Journal of Organic Chemistry, 2019, 15, 1523-1533. - Why some targets benefit from beyond rule of five drugs
Megan Egbert, Adrian Whitty, Gyorgy M. Keseru, Sandor Vajda
Journal of Medicinal Chemistry, 2019, 62 (22), 10005-10025. - Kinase Atlas: Druggability Analysis of Potential Allosteric Sites in Kinases
Christine Yueh, Terry Justin Rettenmaier, Bing Xia, David R Hall, Andrey Alekseenko, Kathryn A Porter, Krister Barkovich, Gyorgy M. Keseru, Adrian Whitty, James A. Wells, Sandor Vajda, Dima Kozakov
Journal of Medicinal Chemistry, 2019, 62 (14), 6512-6524. - Interesting transformations of methylenedioxy-substituted ortho-(pivaloylaminomethyl)benzaldehyde
Csilla Hargitai, Györgyi Koványi-Lax, Tamás Nagy, Péter Ábrányi-Balogh, András Dancsó, Judit Halász, Gábor Tóth, Gyula Simig, Balázs Volk
Monatshefte für Chemie - Chemical Monthly, 2019, 150 (6), 1121-1125. - Analysis of tractable allosteric sites in G protein-coupled receptors
Amanda E. Wakefield, Jonathan S. Mason, Sandor Vajda, György M. Keserű
Scientific reports, 2019, 9, 6180. - Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR
Anita Rácz, Dávid Bajusz, Károly Héberger
Molecular Informatics, 2019, 38, 1800154. - DUckCov: a Dynamic Undocking‐based Virtual Screening Protocol for Covalent Binders
Moira Rachman, Andrea Scarpino, Dávid Bajusz, Gyula Pálfy, István Vida, András Perczel, Xavier Barril, György M Keserű
ChemMedChem, 2019, 14, 1011-1021. Cover image - Design and characterization of a heterocyclic electrophilic fragment library for the discovery of cysteine-targeted covalent inhibitors
Aaron Keeley, Peter Abranyi-Balogh and George M Keserű
MedChemComm, 2019, 10, 263-267. - The impact of binding site waters on the activity/selectivity trade-off of Janus kinase 2 (JAK2) inhibitors
Attila Egyed, Dávid Bajusz, György M.Keserű
Bioorganic and Medicinal Chemistry, 2019, 27 (8), 1497-1508. - Synthesis and Biochemical Evaluation of Lid-Open D-Amino Acid Oxidase Inhibitors
Bence Szilágyi, Csilla Hargitai, Ádám A. Kelemen, Anita Rácz, György G. Ferenczy, Balázs Volk, and György M. Keserű
Molecules, 2019, 24 (2), 290. - Fragment based optimization of metabotropic glutamate receptor-2 (mGluR2) positive allosteric modulators in the absence of structural information
György Szabó, György István Túrós, Sándor Kolok, Mónika Vastag, Zsuzsanna Sánta, Miklós Dékány, György I. Lévay, István Greiner, Minami Natsumi, Watanabe Tatsuya, and Gyorgy M. Keseru
Journal of Medicinal Chemistry, 2019, 62 (1), 234-246. Allosteric Modulators special issue. - 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
John A. Christopher, Zoltán Orgován, Miles Congreve, Andrew S. Doré, James C. Errey, Fiona H. Marshall, Jonathan S. Mason, Krzysztof Okrasa, Prakash Rucktooa, Maria J. Serrano-Vega, György G. Ferenczy, and György M. Keserű
Journal of Medicinal Chemistry, 2019, 62 (1), 207-222. Allosteric Modulators special issue. - Synthetic procedure to pyrido[2,1-f][1,2,4]triazinium salt and related compounds
Sándor Bátori, Dorottya Csányi, Daniella Takács, Orsolya Egyed, Zsuzsanna Riedl, György Hajós
Tetrahedron, 2019, 75 (2), 180-185. - Theoretical investigation on the tautomerization mechanism of phosphinic acids
Daniella Vincze, Péter Bagi, Péter Ábrányi-Balogh
Phosphorus, Sulfur, and Silicon and the Related Elements, 2019, 194 (4-6), 359-360. - Heterocyclic electrophiles as new MurA inhibitors
Aaron Keeley, Péter Ábrányi‐Balogh, Martina Hrast, Tímea Imre, Janez Ilaš, Stanislav Gobec, György M. Keserű
Archiv der Pharmazie, 2018, 351, e1800184. - Quantum chemical calculations support pseudouridine synthase reaction through a glycal intermediate and provide details of the mechanism
Dóra J. Kiss, Julianna Oláh, Gergely Tóth, Dóra K. Menyhárd, György G. Ferenczy
Theoretical Chemistry Accounts, 2018, 137, 162. - Synthesis and fluorescent properties of boroisoquinolines, a new family of fluorophores
Dénes Sóvári, Attila Kormos, Orsolya Demeter, András Dancsó, György Miklós Keserű, Mátyás Milen and Péter Ábrányi-Balogh
RSC Advances, 2018, 8, 38598-38605. - A road map for prioritizing warheads for cysteine targeting covalent inhibitors
Péter Ábrányi-Balogh, László Petri, Tímea Imre, Péter Szijj, Andrea Scarpino, Martina Hrast, Ana Mitrović, Urša Pečar Fonovič, Krisztina Németh, Hélène Barreteau, David I. Roper, Kata Horváti, György G.Ferenczy, Janko Kos, Janez Ilaš, Stanislav Gobec, György M.Keserű
European Journal of Medicinal Chemistry, 2018, 160, 94-107. - Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints
Anita Rácz, Dávid Bajusz and Károly Héberger
Journal of Cheminformatics, 2018, 10, 48. - Effect of Regioisomerism on the Efficiency of 1-Phenylpyrrole-Type Atropisomeric Amino Alcohol Ligands in Enantioselective Organometallic Reactions
Béla Mátravölgyi, Szilvia Deák, Zsuzsanna Erdélyi, Tamás Hergert, Péter Ábrányi-Balogh, Ferenc Faigl
Synlett, 2018, 29(16), 2171-2175. - Dynamic kinetic resolution of 1-substituted-3-methyl-3-phospholene oxides via the formation of diastereomeric alkoxyphospholenium salts
Péter Bagi, Réka Herbay, Péter Ábrányi-Balogh, Béla Mátravölgyi, Elemér Fogassy, György Keglevich
Tetrahedron, 2018, 74 (40), 5850-5857. - Propylphosphonic anhydride (T3P®) mediated synthesis of 3-oxoisoindoline-1-carboxamides from 2-formylbenzoic acid, amines, and isocyanides. Preparation of isoindolinone alkaloids
Valentina Varga, Mátyás Milen, Péter Ábrányi-Balogh
Tetrahedron Letters, 2018, 59 (41), 3683-3689. - Drug discovery strategies and the preclinical development of D-amino-acid oxidase inhibitors as antipsychotic therapies
Bence Szilágyi, György G. Ferenczy & György M. Keserű
Expert Opinion on Drug Discovery, 2018, 13 (10), 973-982. - Expanding the medicinal chemistry synthetic toolbox
Jonas Boström, Dean G. Brown, Robert J. Young & György M. Keserű
Nature Reviews Drug Discovery, 2018, 17, 709-727. - Modelling methods and cross-validation variants in QSAR: a multi-level analysis
Anita Rácz, Dávid Bajusz, Károly Héberger
SAR and QSAR in Environmental Research, 2018, 29 (9), 661-674. - Binding kinetics of cariprazine and aripiprazole at the dopamine D3 receptor
Annika Frank, Dóra J. Kiss, György M. Keserű and Holger Stark
Scientific Reports, 2018, 8, 12509. - Comparative Evaluation of Covalent Docking Tools
Andrea Scarpino, Gyorgy G Ferenczy and György M Keserű
Journal of Chemical Information and Modeling, 2018, 58 (7), 1441-1458. - Spiro[pyrrolidine-3,3′-oxindoles] as 5-HT7 receptor ligands
Ádám Andor Kelemen, Grzegorz Satała, Andrzej J. Bojarski, György M. Keserű
Bioorganic & Medicinal Chemistry Letters, 2018, 28 (14), 2418-2421. - Fingerprint-Based Machine Learning Approach to Identify Potent and Selective 5-HT2BR Ligands
Rataj K, Kelemen ÁA, Brea J, Loza MI, Bojarski AJ, Keserű GM
Molecules, 2018, 23 (5), 1137. - Chemometrics in Analytical Chemistry
Anita Rácz, Dávid Bajusz, Károly Héberger
In: Applied Chemoinformatics: Achievements and Future Opportunities (eds. Thomas Engel, Johann Gasteiger), Wiley, 2018, pp. 471-499. - When fragments link: a bibliometric perspective on the development of fragment-based drug discovery
Angelo K.S. Romasanta, Peter van der Sijde, Iina Hellsten, Roderick E. Hubbard, Gyorgy M. Keseru, Jacqueline van Muijlwijk-Koezen, Iwan J.P. de Esch
Drug Discovery Today, 2018, 23 (9), 1596-1609. - Discovery of d-amino acid oxidase inhibitors based on virtual screening against the lid-open enzyme conformation
Bence Szilágyi, Žiga Skok, Anita Rácz, Rok Frlan, György G. Ferenczy, Janez Ilaš, György M. Keserű
Bioorganic & Medicinal Chemistry Letters, 2018, 28 (10) 1693-1698. - High efficiency two-photon uncaging coupled by the correction of spontaneous hydrolysis
Dénes Pálfi, Balázs Chiovini, Gergely Szalay, Attila Kaszás, Gergely F. Turi, Gergely Katona, Péter Ábrányi-Balogh, Milán Szőri, Attila Potor, Orsolya Frigyesi, Csilla Lukácsné Haveland, Zoltán Szadai, Miklós Madarász, Anikó Vasanits-Zsigrai, Ibolya Molnár-Perl, Béla Viskolcz, Imre G. Csizmadia, Zoltán Mucsi* and Balázs Rózsa
Organic & Biomolecular Chemistry, 2018, 16, 1958-1970. - Pharmacologic inhibition of STAT5 in acute myeloid leukemia
Bettina Wingelhofer, Barbara Maurer, Elizabeth C. Heyes, Abbarna C. Cumaraswamy, Angelika Berger-Becvar, Elvin D. de Araujo, Anna Orlova, Patricia Freund, Frank Ruge, Jisung Park, Gary Tin, Siawash Ahmar, Charles-Hugues Lardeau, Irina Sadovnik, Dávid Bajusz, György Miklós Keserű, Florian Grebien, Stefan Kubicek, Peter Valent, Patrick T. Gunning and Richard Moriggl
Leukemia, 2018, 32, 1135-1146. - Discovery of isatin and 1H-indazol-3-ol derivatives as D-amino acid oxidase (DAAO) inhibitors
Bence Szilágyi, Péter Kovács, György G. Ferenczy, Anita Rácz, Krisztina Németh, Júlia Visy, Pál Szabó, Janez Ilas, György T. Balogh, Katalin Monostory, István Vincze, Tamás Tábi, Éva Szökő, György M. Keserű
Bioorganic & Medicinal Chemistry, 2018, 26 (8), 1579-1587. - Chapter 12. Recent developments in the synthesis of new P-heterocycles
Péter Ábrányi-Balogh
In: Organophosphorus Chemistry: Novel Developments (ed. György Keglevich), De Gruyter, 2018, pp. 232-247. - Binary similarity measures for fingerprint analysis of qualitative metabolomic profiles
Anita Rácz, Filip Andrić, Dávid Bajusz, Károly Héberger
Metabolomics, 2018, 14, 29. - Practical synthesis of two novel series of 1,3-disubstituted β-carboline derivatives
Péter Ábrányi-Balogh, Balázs Volk, Mátyás Milen
Tetrahedron Letters, 2018, 59 (7), 617-619. - 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. Keserű
Journal of Computer-Aided Molecular Design, 2018, 32 (2), 331-345. - Emerging therapeutic targets in myeloproliferative neoplasms and peripheral T-cell leukemia and lymphomas
Anna Orlova, Bettina Wingelhofer, Heidi A. Neubauer, Barbara Maurer, Angelika Berger-Becvar, György Miklós Keserű, Patrick T. Gunning, Peter Valent, Richard Moriggl
Expert Opinion on Therapeutic Targets, 2018, 22 (1), 45-57. - Is soft independent modeling of class analogies a reasonable choice for supervised pattern recognition?
Anita Rácz, Attila Gere, Dávid Bajusz, Károly Héberger
RSC Advances, 2018, 8, 10-21. - Computational Modeling of Drugs for Alzheimer’s Disease: Design of Serotonin 5-HT6 Antagonists
Ádám A. Kelemen, Stefan Mordalski, Andrzej J. Bojarski, György M. Keserű
In: Computational Modeling of Drugs Against Alzheimer’s Disease (ed. Kunal Roy), Neuromethods vol. 132, Humana Press, 2018, pp. 419-461. - Spiro[pyrrolidine-3,3′-oxindoles] and Their Indoline Analogues as New 5-HT6 Receptor Chemotypes
Ádám A. Kelemen, Grzegorz Satala, Andrzej J. Bojarski and György M. Keserű
Molecules, 2017, 22 (12), 2221. - Chemical Data Formats, Fingerprints, and Other Molecular Descriptions for Database Analysis and Searching
Dávid Bajusz, Anita Rácz, Károly Héberger
In: Comprehensive Medicinal Chemistry III (eds. Samuel Chackalamannil, David Rotella, Simon Ward), Elsevier, 2017, pp. 329-378. - Which Performance Parameters Are Best Suited to Assess the Predictive Ability of Models?
Károly Héberger, Anita Rácz, Dávid Bajusz
In: Advances in QSAR Modeling (ed. Kunal Roy), Springer International Publishing, 2017, pp. 89-104. - Applicability evaluation of advanced processes for elimination of neurophysiological activity of antidepressant fluoxetine
László Szabó, Viktória Mile, Dóra J. Kiss, Krisztina Kovács, Tamás Földes, Tamás Németh, Tünde Tóth, Renáta Homlok, György T. Balogh, Erzsébet Takács, László Wojnárovits
Chemosphere, 2017, 193, 489-497. - What is the future for fragment-based drug discovery?
György M Keserű, Michael M Hann
Future Medicinal Chemistry, 2017, 9 (13), 1457-1460. - Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes
Diego Muñoz-Torrero, Arduino A. Mangoni, Catherine Guillou, Simona Collina, Jean Jacques Vanden Eynde, Jarkko Rautio, György M. Keserű, Christopher Hulme, Kelly Chibale, F. Javier Luque, Rafik Karaman, Michael Gütschow, Hong Liu and Rino Ragno
Molecules, 2017, 22(5), 743. - Structure-based Virtual Screening Approaches in Kinase-directed Drug Discovery
Dávid Bajusz, György G. Ferenczy, György M. Keserű
Current Topics in Medicinal Chemistry, 2017, 17 (20), 2235-2259. - Discovery of 4-amino-3-arylsulfoquinolines, a novel non-acetylenic chemotype of metabotropic glutamate 5 (mGlu5) receptor negative allosteric modulators
János Galambos, Attila Bielik, Gábor Wágner, György Domány, János Kóti, Zoltán Béni, Áron Szigetvári, Zsuzsanna Sánta, Zoltán Orgován, Amrita Bobok, Béla Kiss, Mónika L. Mikó-Bakk, Mónika Vastag, Katalin Sághy, Mikhail Krasavin, Krisztina Gál, István Greiner, Zsolt Szombathelyi, György M. Keserű
European Journal of Medicinal Chemistry, 2017, 133, 240-254. - Force generation by titin folding
Zsolt Mártonfalvi, Pasquale Bianco, Katalin Naftz, György G. Ferenczy, Miklós Kellermayer
Protein Science, 2017, 26 (7), 1380-1390. - Discovery and Preclinical Characterization of 3-((4-(4-Chlorophenyl)-7-fluoroquinoline-3-yl)sulfonyl)benzonitrile, a Novel Non-acetylenic Metabotropic Glutamate Receptor 5 (mGluR5) Negative Allosteric Modulator for Psychiatric Indications
János Galambos, Attila Bielik, Mikhail Krasavin, Zoltán Orgován, György Domány, Katalin Nógrádi, Gábor Wágner, György T. Balogh, Zoltán Béni, János Kóti, Zoltán Szakács, Amrita Bobok, Sándor Kolok, Mónika L. Mikó-Bakk, Mónika Vastag, Katalin Sághy, Judit Laszy, Attila Sándor Halász, Ottilia Balázs, Krisztina Gál, István Greiner, Zsolt Szombathelyi, and György M. Keserű
Journal of Medicinal Chemistry, 2017, 60 (6), 2470-2484. - Optical Trapping Nanometry of Hypermethylated CPG-Island DNA
Csaba I. Pongor, Pasquale Bianco, György Ferenczy, Richárd Kellermayer, Miklós Kellermayer
Biophysical Journal, 2017, 112 (3), 512-522. - The synthesis of α-aryl-α-aminophosphonates and α-aryl-α-aminophosphine oxides by the microwave-assisted Pudovik reaction
Erika Bálint, Ádám Tajti, Anna Ádám, István Csontos, Konstantin Karaghiosoff, Mátyás Czugler, Péter Ábrányi-Balogh and György Keglevich
Beilstein J. Org. Chem., 2017, 13, 76-86. - Binding thermodynamics discriminates fragments from druglike compounds: a thermodynamic description of fragment-based drug discovery
Glyn Williams, György G. Ferenczy, Johan Ulander, György M. Keserű
Drug Discovery Today, 2017, 22 (4), 681-689. - Synthesis of β-carbolines (microreview)
Mátyás Milen, Péter Ábrányi-Balogh
Chemistry of Heterocyclic Compounds, 2016, 52 (12), 996-998. - Structure-based discovery and binding site analysis of histamine receptor ligands
Róbert Kiss, György M. Keserű
Expert Opinion on Drug Discovery, 2016, 11 (12), 1165-1185. - Identification of 8-Hydroxyquinoline Derivatives Active Against Somatic V658F Mutant JAK1-Dependent Cells
Róbert Kiss, Dávid Bajusz, Rebekah Baskin, Katalin Tóth, Katalin Monostory, Peter P. Sayeski, György M. Keserű
Archiv der Pharmazie, 2016, 349 (12), 925-933. - Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia
György M. Keserű, Daniel A. Erlanson, György G. Ferenczy, Michael M. Hann, Christopher W. Murray, and Stephen D. Pickett
Journal of Medicinal Chemistry, 2016, 59 (18), 8189-8206. - Ensemble docking-based virtual screening yields novel spirocyclic JAK1 inhibitors
Dávid Bajusz, György G. Ferenczy, György M. Keserű
Journal of Molecular Graphics and Modelling, 2016, 70, 275-283. - Computational study on the synthesis of 1-phenyl-3,4-dihydro-β-carboline: T3P®-promoted one-pot formation from tryptamine vs. POCl3-mediated ring closure of Nb-benzoyltryptamine. The first DFT investigation of the Bischler-Napieralski reaction
Péter Ábrányi-Balogh, Balázs Volk, György Keglevich, Mátyás Milen
Computational and Theoretical Chemistry, 2016, 1097, 48-60. - The first synthesis of isoxazolo[3,4-c]pyridine-7-ones
Ervin Csimbók, Daniella Takács, József A. Balog, Orsolya Egyed, Nóra V. May-Nagy, György Miklós Keserű
Tetrahedron Letters, 2016, 57 (39), 4401-4404. - Theoretical Calculations on the Mechanism of the T3P®-Promoted Esterification and Amidation of Phosphinic Acids
Péter Ábrányi-Balogh, Erzsébet Jablonkai, Réka Henyecz, Mátyás Milen and György Keglevich
Current Organic Chemistry, 2016, 20 (10), 1135-1142. - Studies on the mechanism of quaternization of the catharanthine part of vinblastine and vincristine
Péter Keglevich, Péter Ábrányi-Balogh, Áron Szigetvári, Csaba Szántay Jr., Csaba Szántay, László Hazai
Tetrahedron letters, 2016, 57 (15), 1672-1677. - Synthetic study on the T3P®-promoted one-pot preparation of 1-substituted-3,4-dihydro-β-carbolines by the reaction of tryptamine with carboxylic acids
Péter Ábrányi-Balogh, Tamás Földesi, Alajos Grün, Balázs Volk, György Keglevich, Mátyás Milen
Tetrahedron letters, 2016, 57 (18), 1953-1957. - Exact density functional and wave function embedding schemes based on orbital localization
Bence Hégely, Péter R. Nagy, György G. Ferenczy and Mihály Kállay
Journal of Chemical Physics, 2016, 145, 064107. - 4-Aryl-3-arylsulfonyl-quinolines as negative allosteric modulators of metabotropic GluR5 receptors: From HTS hit to development candidate
János Galambos, György Domány, Katalin Nógrádi, Gábor Wágner, György M. Keserű, Amrita Bobok, Sándor Kolok, Mónika L. Mikó-Bakk, Mónika Vastag, Katalin Sághy, János Kóti, Zoltán Szakács, Zoltán Béni, Krisztina Gál, Zsolt Szombathelyi, István Greiner
Bioorganic & Medicinal Chemistry Letters, 2016, 24 (4), 1249-1252. - Multivariate assessment of lipophilicity scales—computational and reversed phase thin-layer chromatographic indices
Filip Andrić, Dávid Bajusz, Anita Rácz, Sandra Šegan, Károly Héberger
Journal of Pharmaceutical and Biomedical Analysis, 2016, 127, 81-93. - On the enthalpic preference of fragment binding
György G. Ferenczy and György M. Keserű
MedChemComm, 2016, 7, 332-337. - Structure-based consensus scoring scheme for selecting class A aminergic GPCR fragments
Adam Kelemen, Robert Kiss, Gyorgy Ferenczy, Laszlo Kovacs, Beata Flachner, Zsolt Lorincz, and Gyorgy M Keseru
Journal of Chemical Information and Modeling, 2016, 56 (2), 412-422. - Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening
D. Bajusz, G. G. Ferenczy, G. M. Keserű
Journal of Chemical Information and Modeling, 2016, 56 (1), 234-247. Cover image - The influence of 5-HT2A activity on a 5-HT2C specific in vivo assay used for early identification of multiple acting SERT and 5-HT2C receptor ligands
Olivér Éliás, Katalin Nógrádi, György Domány, Zoltán Szakács, János Kóti, Csaba Szántay Jr., Ákos Tarcsay, György M. Keserű, Anikó Gere, Béla Kiss, Dalma Kurkó, Sándor Kolok, Zsolt Némethy, Zoltán Kapui, Éva Hellinger, Mónika Vastag, Katalin Sághy, Rita Kedves, István Gyertyán
Bioorganic & Medicinal Chemistry Letters, 2016, 25, 914-920. - The first synthesis of furo[2,3-c]pyridazin-4(1H)-one derivatives
Ádám Andor Kelemen, Balázs Péter Szabó, Péter Kovács, György Miklós Keserű
Tetrahedron Letters, 2016, 57, 64-66. - Comparison of classification methods with “n-class” receiver operating characteristic curves: A case study of energy drinks
Anita Rácz, Dávid Bajusz, Marietta Fodor, Károly Héberger
Chemometrics and Intelligent Laboratory Systems, 2016, 151, 34–43. - Property-based characterization of kinase-like ligand space for library design and virtual screening
D. Bajusz, G. G. Ferenczy, G. M. Keserű
MedChemComm, 2015, 6, 1898-1904. - A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands
Ádám A. Kelemen, György G. Ferenczy, György M. Keserű
Journal of Computer-Aided Molecular Design, 2015, 29, 59-66. - The impact of binding thermodynamics on medicinal chemistry optimizations
G. G. Ferenczy, G. M. Keserű
Future Medicinal Chemistry, 2015, 7, 1285-1303. - Is there a link between selectivity and binding thermodynamics profiles?
Á. Tarcsay, G. M. Keserű
Drug Discovery Today, 2015, 20, 86-94. - Reversal of ABCB1-related Multidrug Resistance of Colonic Adenocarcinoma Cells by Phenothiazines
DANIELLA TAKÁCS, ÁKOS CSONKA, ÁDÁM HORVÁTH, TÍMEA WINDT, MÁRIÓ GAJDÁCS, ZSUZSANNA RIEDL, GYÖRGY HAJÓS, LEONARD AMARAL, JÓZSEF MOLNÁR and GABRIELLA SPENGLER
Anticancer Research, 2015, 35, 3245-3251. - A QM/MM program using frozen localized orbitals and the Huzinaga equation
Bence Hégely, Ferenc Bogár, György G. Ferenczy, Mihály Kállay
Theoretical Chemistry Accounts, 2015, 134, 132. - Consistency of QSAR models: Correct split of training and test sets, ranking of models and performance parameters
A. Rácz, D. Bajusz, K. Héberger
SAR and QSAR in Environmental Research, 2015, 26, 683-700. - Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?
D. Bajusz, A. Rácz, K. Héberger
Journal of Cheminformatics, 2015, 7, 20 - Dynamics and structural determinants of ligand recognition of the 5-HT6 receptor
Márton Vass, Balázs Jójárt, Ferenc Bogár, Gábor Paragi, György M. Keserű, Ákos Tarcsay
Journal of Computer-Aided Molecular Design, 2015, 29 (12), 1137-1149. - Cell-based and virtual fragment screening for adrenergic α2C receptor agonists
Edit Szőllősi, Amrita Bobok, László Kiss, Márton Vass, Dalma Kurkó, Sándor Kolok, András Visegrády, György M. Keserű
Bioorganic & Medicinal Chemistry, 2015, 23 (14), 3991-3999. - Thieno[2,3-b]pyridines as negative allosteric modulators of metabotropic GluR5 receptors: Lead optimization
Katalin Nógrádi, Gábor Wágner, György Domány, Amrita Bobok, Ildikó Magdó, Sándor Kolok, Mónika L. Mikó-Bakk, Mónika Vastag, Katalin Sághy, István Gyertyán, János Kóti, Krisztina Gál, Sándor Farkas, György M. Keserű, István Greiner, Zsolt Szombathelyi
Bioorganic & Medicinal Chemistry Letters, 2015, 25, 1724-1729.