Medicinal Chemistry Research Group
Research Centre for Natural Sciences, Budapest

Recent publications

  1. 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.


  2. 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.


  3. 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.


  4. 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, (in press)


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


  6. 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.


  7. 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.


  8. 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.


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


  10. 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.


  11. 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.


  12. 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.


  13. 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.


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


  15. 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.


  16. 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.


  17. 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.


  18. 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.


  19. 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.


  20. 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.


  21. 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.


  22. 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.


  23. 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.


  24. 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.


  25. 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.


  26. 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.


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


  28. 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.


  29. 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


  30. 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.


  31. 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.


  32. 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.


  33. 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.


  34. 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.


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


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


  37. 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.


  38. 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.


  39. 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.


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


  41. 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.


  42. 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.


  43. 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.