Medicinal Chemistry Research Group
Research Centre for Natural Sciences, Budapest

Recent publications

    2019

  1. 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, (in press)


  2. 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.


  3. Fragment Based Approaches for Allosteric Metabotropic Glutamate Receptor (mGluR) Modulators
    Zoltán Orgován, György G. Ferenczy, György M. Keserű
    Current Topics in Medicinal Chemistry, 2019, (in press)


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


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


  6. 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.


  7. 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.


  8. 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.


  9. Why some targets benefit from beyond rule of five drugs
    Megan Egbert, Adrian Whitty, Gyorgy M. Keseru, Sandor Vajda
    Journal of Medicinal Chemistry, 2019, (in press)


  10. 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.


  11. 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.


  12. 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.


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


  14. 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


  15. 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.


  16. 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.


  17. 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.


  18. 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.


  19. 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.


  20. 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.


  21. 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.


  22. 2018

  23. 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.


  24. 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.


  25. 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.


  26. 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.


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


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