Medicinal Chemistry Research Group
Research Centre for Natural Sciences, Budapest

Recent publications

    2020

  1. 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.


  2. Allosteric Molecular Switches in Metabotropic Glutamate Receptors
    Zoltán Orgován, György G. Ferenczy, György M. Keserű
    ChemMedChem, 2020, (in press)


  3. 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.


  4. Small molecule inhibitors of RAS proteins with oncogenic mutations
    Zoltán Orgován, György M. Keserű
    Cancer and Metastasis Reviews, 2020, (in press)


  5. Targeting STAT3 and STAT5 in Cancer
    Elvin D. de Araujo, György M. Keserű, Patrick T. Gunning, Richard Moriggl
    Cancers, 2020, 12 (8), 2002.


  6. 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.


  7. 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.


  8. 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.


  9. Covalent fragment libraries in drug discovery
    Aaron Keeley, László Petri, Péter Ábrányi-Balogh, György M.Keserű
    Drug Discovery Today, 2020, 25 (6), 983-996.


  10. 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.


  11. 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.


  12. 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


  13. 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.


  14. 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.


  15. 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.


  16. 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.


  17. 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.


    18. 2019

  18. 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.


  19. 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.


  20. 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.


  21. 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.


  22. 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.


  23. 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.


  24. 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.


  25. 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.


  26. 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.


  27. 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.


  28. 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.


  29. Multi-Level Comparison of Machine Learning Classifiers and Their Performance Metrics
    Anita Rácz, Dávid Bajusz, Károly Héberger
    Molecules, 2019, 24 (15), 2811.


  30. Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking
    Dávid Bajusz, Anita Rácz, Károly Héberger
    Molecules, 2019, 24 (15), 2690.


  31. 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.


  32. 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.


  33. 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.


  34. 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.


  35. 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.


  36. 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.


  37. 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.


  38. 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.


  39. Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPR
    Anita Rácz, Dávid Bajusz, Károly Héberger
    Molecular Informatics, 2019, 38, 1800154.


  40. 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


  41. 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.


  42. 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.


  43. 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.


  44. 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.


  45. 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.


  46. 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.


  47. 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.


    48. 2018

  48. 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.


  49. 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.


  50. 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.


  51. 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.


  52. Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints
    Anita Rácz, Dávid Bajusz and Károly Héberger
    Journal of Cheminformatics, 2018, 10, 48.


  53. 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.


  54. 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.


  55. 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.


  56. 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.


  57. 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.


  58. 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.


  59. 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.


  60. 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.


  61. 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.


  62. 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.


  63. 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.


  64. 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.


  65. 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.


  66. 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.


  67. 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.


  68. 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.


  69. 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.


  70. Binary similarity measures for fingerprint analysis of qualitative metabolomic profiles
    Anita Rácz, Filip Andrić, Dávid Bajusz, Károly Héberger
    Metabolomics, 2018, 14, 29.


  71. 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.


  72. 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.


  73. 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.


  74. 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.


  75. 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.


    76. 2017

  76. 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.


  77. 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.


  78. 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.


  79. 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.


  80. What is the future for fragment-based drug discovery?
    György M Keserű, Michael M Hann
    Future Medicinal Chemistry, 2017, 9 (13), 1457-1460.


  81. 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.


  82. 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.


  83. 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.


  84. Force generation by titin folding
    Zsolt Mártonfalvi, Pasquale Bianco, Katalin Naftz, György G. Ferenczy, Miklós Kellermayer
    Protein Science, 2017, 26 (7), 1380-1390.


  85. 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.


  86. 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.


  87. 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.


  88. 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.


    89. 2016

  89. Synthesis of β-carbolines (microreview)
    Mátyás Milen, Péter Ábrányi-Balogh
    Chemistry of Heterocyclic Compounds, 2016, 52 (12), 996-998.


  90. 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.


  91. 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.


  92. 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.


  93. 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.


  94. 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.


  95. 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.


  96. 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.


  97. 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.


  98. 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.


  99. 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.


  100. 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.


  101. 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.


  102. On the enthalpic preference of fragment binding
    György G. Ferenczy and György M. Keserű
    MedChemComm, 2016, 7, 332-337.


  103. 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.


  104. 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


  105. 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.


  106. 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.


  107. 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.


    108. 2015

  108. 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.


  109. 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.


  110. The impact of binding thermodynamics on medicinal chemistry optimizations
    G. G. Ferenczy, G. M. Keserű
    Future Medicinal Chemistry, 2015, 7, 1285-1303.


  111. Is there a link between selectivity and binding thermodynamics profiles?
    Á. Tarcsay, G. M. Keserű
    Drug Discovery Today, 2015, 20, 86-94.


  112. 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.


  113. 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.


  114. 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.


  115. Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?
    D. Bajusz, A. Rácz, K. Héberger
    Journal of Cheminformatics, 2015, 7, 20


  116. 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.


  117. 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.


  118. 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.