Medicinal Chemistry Research Group
Research Centre for Natural Sciences, Budapest

Recent publications

  1. 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, 2018, (in press)


  2. 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.


  3. 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.


  4. 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.


  5. 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.


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


  7. 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.


  8. 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.


  9. 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.


  10. 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.


  11. 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.


  12. 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.


  13. 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.


  14. 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.


  15. 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.


  16. 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.


  17. 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.


  18. 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.


  19. 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.


  20. 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.


  21. 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, 2018, (in press)


  22. 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, 2018, (in press)


  23. 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.


  24. 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.


  25. 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.


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


  27. 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.


  28. 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.


  29. 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.


  30. 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.


  31. 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.


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