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Publications


  1. The Ukrainian Factor in Early-Stage Drug Discovery in the Context of Russian Invasion: The Case of Enamine Ltd

    I. S. Kondratov, Y. S. Moroz, O. O. Grygorenko, A. A. Tolmachev

    ACS Medicinal Chemistry Letters 2022, doi: 10.1021/acsmedchemlett.2c00211

    ukrainian-factor-in-early-stage-drug-discover.jpeg
  2. Creation of targeted compound libraries based on 3D shape recognition

    A. Kyrylchuk, I. Kravets, A. Cherednichenko, V. Tararina, A. Kapeliukha, D. Dudenko, M. Protopopov

    Molecular Diversity 2022, doi: 10.1007/s11030-022-10447-z

    creation-of-targeted-compound-libraries.jpg
  3. In Vitro and In Silico Evaluation of Cholinesterase Inhibition by Alkaloids Obtained from Branches of Abuta panurensis Eichler

    R. da Silva Mesquita, A. Kyrylchuk, A. Cherednichenko, I. S. Costa Sá, L. Macedo Bastos, F. Moura Araújo da Silva, R. de C. Saraiva Nunomura, A. Grafov

    Molecules 2022, doi: 10.3390/molecules27103138

    evaluation-of-cholinesterase-inhibition-by-alkaloids.png
  4. A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry

    Y. Zabolotna, D. M. Volochnyuk, S. V. Ryabukhin, D. Horvath, K. S. Gavrilenko, G. Marcou, Y. S. Moroz, O. Oksiuta, A. Varnek

    Journal of Chemical Information and Modeling 2021, doi: 10.1021/acs.jcim.1c00811

    close-up-look-at-the-chemical-space.jpeg
  5. Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)

    I. O. Kravets, D. V. Dudenko, A. E. Pashenko, T. A. Borisova, G. M. Tolstanova, S. V. Ryabukhin, D. M. Volochnyuk

    Molecules 2021, doi: 10.3390/molecules26247584

    virtual-screening-ace2.jpeg
  6. Structures of the σ2 receptor enable docking for bioactive ligand discovery

    A. Alon, J. Lyu, J. M. Braz, T. A. Tummino, V. Craik, M. J. O’Meara, C. M. Webb, D. S. Radchenko, Y. S. Moroz, X.-P. Huang, Y. Liu, B. L. Roth, J. J. Irwin, A. I. Basbaum, B. K. Shoichet, A. C. Kruse

    Nature 2021, doi: 10.1038/s41586-021-04175-x

    sigma2-receptor-docking.jpeg
  7. Synthon-based ligand discovery in virtual libraries of over 11 billion compounds

    A. A. Sadybekov, A. V. Sadybekov, Y. Liu, C. Iliopoulos-Tsoutsouvas, X.-P. Huang, J. Pickett, B. Houser, N. Patel, N. K. Tran, F. Tong, N. Zvonok, M. K. Jain, O. Savych, D. S. Radchenko, S. P. Nikas, N. A. Petasis, Y. S. Moroz, B. L. Roth, A. Makriyannis, V. Katritch

    Nature 2021, doi: 10.1038/s41586-021-04220-9

    synthon-based-ligand-discovery.jpeg
  8. SynthI: A New Open-Source Tool for Synthon-Based Library Design

    Y. Zabolotna, D. M. Volochnyuk, S. V. Ryabukhin, K. Gavrylenko, D. Horvath, O. Klimchuk, O. Oksiuta, G. Marcou, A. Varnek

    Journal of Chemical Information and Modeling 2021, doi: 10.1021/acs.jcim.1c00754

    SynthI-a-new-open-source-tool
  9. Scalable Approach to Fluorinated Heterocycles with Sulfur Tetrafluoride (SF4)

    S. Trofymchuk, M. Bugera, A. A. Klipkov, V. Ahunovych, B. Razhyk, S. Semenov, A. Boretskyi, K. Tarasenko, P. K. Mykhailiuk

    The Journal of Organic Chemistry 2021, doi: 10.1021/acs.joc.1c01518

    Fluorinated-heterocycles-with-SF4
  10. One-pot parallel synthesis of 1,3,5-trisubstituted 1,2,4-triazoles

    D. S. Radchenko, V. S. Naumchyk, I. Dziuba, A. A. Kyrylchuk, K. E. Gubina, Y. S. Moroz, O. O. Grygorenko

    Molecular Diversity 2021, doi: 10.1007/s11030-021-10218-2

    triazoles-parallel-synthesis
  11. Synthesis of α-substituted 2-(1H-1,2,4-triazol-3-yl)acetates and 5-amino-2,4-dihydro-3H-pyrazol-3-ones via the Pinner strategy

    D. M. Khomenko, R. O. Doroshchuk, H. V. Ivanova, B. V. Zakharchenko, I. V. Raspertova, O. V. Vaschenko, S. Shova, A. V. Dobrydnev, Y. S. Moroz, O. O. Grygorenko, R. D. Lampeka

    Tetrahedron Letters 2021, doi: 10.1016/j.tetlet.2021.152956

    Pinner-strategy-for-pyrazolones
  12. A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

    C. Gorgulla, K. M. Padmanabha Das, K. E. Leigh, M. Cespugli, P. D. Fischer, Z.-F. Wang, G. Tesseyre, S. Pandita, A. Shnapir, A. Calderaio, M. Gechev, A. Rose, N. Lewis, C. Hutcheson, E. Yaffe, R. Luxenburg, H. D. Herce, V. Durmaz, T. D. Halazonetis, K. Fackeldey, J. J. Patten, A. Chuprina, I. Dziuba, A. Plekhova, Y. Moroz, D. Radchenko, O. Tarkhanova, I. Yavnyuk, C. Gruber, R. Yust, D. Payne, A. M. Näär, M. N. Namchuk, R. A. Davey, G. Wagner, J. Kinney, H. Arthanari

    iScience 2021, doi: 10.1016/j.isci.2020.102021

    ULVS-against-SARS-CoV-2-proteins
  13. Generating Multibillion Chemical Space of Readily Accessible Screening Compounds

    O. O. Grygorenko, D. S. Radchenko, I. Dziuba, A. Chuprina, K. E. Gubina, Y. S. Moroz

    iScience 2020, doi: 10.1016/j.isci.2020.101681

    Generating-of-REAL-cmpds
  14. ZINC20—A Free Ultralarge-Scale Chemical Database for Ligand Discovery

    J. J. Irwin, K. G. Tang, J. Young, C. Dandarchuluun, B. R. Wong, M. Khurelbaatar, Y. S. Moroz, J. Mayfield, R. A. Sayle

    Journal of Chemical Information and Modeling 2020, doi: 10.1021/acs.jcim.0c00675

    ZINC20-for-ligand-discovery
  15. SAVI, in silico generation of billions of easily synthesizable compounds through expert-system type rules

    H. Patel, W.-D. Ihlenfeldt, P. N. Judson, Y. S. Moroz, Y. Pevzner, M. L. Peach, V. Delannée, N. I. Tarasova, M. C. Nicklaus

    Scientific Data 2020, doi: 10.1038/s41597-020-00727-4

    SAVI-generation-billions-cmpds
  16. Atomic ring invariant and Modified CANON extended connectivity algorithm for symmetry perception in molecular graphs and rigorous canonicalization of SMILES

    D. G. Krotko

    Journal of Cheminformatics 2020, doi: 10.1186/s13321-020-00453-4

  17. Synthesis, biological evaluation, and modeling studies of 1,3-disubstituted cyclobutane-containing analogs of combretastatin A4

    A. Malashchuk, A. V. Chernykh, V. V. Hurmach, M. O. Platonov, O. Onopchenko, S. Zozulya, C. G. Daniliuc, A. V. Dobrydnev, I. S. Kondratov, Y. S. Moroz, O. O. Grygorenko

    Journal of Molecular Structure 2020, doi: 10.1016/j.molstruc.2020.128025

    analogs-of-combretastatin-synth
  18. Multigram Synthesis of Advanced 6,6-Difluorospiro[3.3]heptane-Derived Building Blocks

    S. Olifir, A. V. Chernykh, A. V. Dobrydnev, O. O. Grygorenko, Y. S. Moroz, Z. V. Voitenko, D. S. Radchenko

    European Journal of Organic Chemistry 2020, doi: 10.1002/ejoc.202000432

    Difluorospiroheptane-BBs
  19. Synthesis of Spirocyclic β‐ and γ‐Sultams by One‐Pot Reductive Cyclization of Cyanoalkylsulfonyl Fluorides

    K. O. Stepannikova, B. V. Vashchenko, O. O. Grygorenko, M. V. Gorichko, A. Y. Cherepakha, Y. S. Moroz, Y. M. Volovenko, S. Zhersh

    European Journal of Organic Chemistry 2020, doi: 10.1002/ejoc.202000351

    Cyanoalkylsulfonyl-fluorides-synth
  20. An open-source drug discovery platform enables ultra-large virtual screens

    C. Gorgulla, A. Boeszoermenyi, Z.-F. Wang, P. D. Fischer, P. W. Coote, K. M. Padmanabha Das, Y. S. Malets, D. S. Radchenko, Y. S. Moroz, D. A. Scott, K. Fackeldey, M. Hoffmann, I. Iavniuk, G. Wagner, H. Arthanari

    Nature 2020, doi: 10.1038/s41586-020-2117-z

    ULVS-open-source-platform
  21. Virtual discovery of melatonin receptor ligands to modulate circadian rhythms

    R. M. Stein, H. J. Kang, J. D. McCorvy, G. C. Glatfelter, A. J. Jones, T. Che, S. Slocum, X.-P. Huang, O. Savych, Y. S. Moroz, B. Stauch, L. C. Johansson, V. Cherezov, T. Kenakin, J. J. Irwin, B. K. Shoichet, B. L. Roth, M. L. Dubocovich

    Nature 2020, doi: 10.1038/s41586-020-2027-0

    virtual-discovery-of-MR-ligands
  22. Sulfonimidamides and Imidosulfuric Diamides: Compounds from an Underexplored Part of Biologically Relevant Chemical Space

    S. V. Zasukha, V. M. Timoshenko, A. A. Tolmachev, V. O. Pivnytska, O. Gavrylenko, S. Zhersh, Y. Shermolovich, O. O. Grygorenko

    Chemistry – A European Journal 2020, doi: 10.1002/chem.201901179

    Sulfonimidamides-and-imidosulfuric-diamides
  23. (Het)aryl Difluoromethyl-Substituted β-Alkoxyenones: Synthesis and Heterocyclizations

    Y. Bugera, K. V. Tarasenko, I. S. Kondratov, I. I. Gerus, B. V. Vashchenko, V. E. Ivasyshyn, O. O. Grygorenko

    European Journal of Organic Chemistry 2019, doi: 10.1002/ejoc.201901833

    Synthesis-of-b-alkoxyenones
  24. Synthesis of 5-(Fluoroalkyl)isoxazole Building Blocks by Regioselective Reactions of Functionalized Halogenoximes

    B. A. Chalyk, K. V. Hrebeniuk, Y. V. Fil, K. S. Gavrilenko, A. B. Rozhenko, B. V. Vashchenko, O. V. Borysov, A. V. Biitseva, P. S. Lebed, I. Bakanovych, Y. S. Moroz, O. O. Grygorenko

    The Journal of Organic Chemistry 2019, doi: 10.1021/acs.joc.9b02264

    isoxazole-BBs-synth
  25. Regioselective Synthesis of Functionalized 3- or 5-Fluoroalkyl Isoxazoles and Pyrazoles from Fluoroalkyl Ynones and Binucleophiles

    B. A. Chalyk, A. Khutorianskyi, A. Lysenko, Y. Fil, Y. O. Kuchkovska, K. S. Gavrilenko, I. Bakanovych, Y. S. Moroz, A. O. Gorlova, O. O. Grygorenko

    The Journal of Organic Chemistry 2019, doi: 10.1021/acs.joc.9b02258

    Regiosel-synth-of-isoxazoles-and-pyrazoles
  26. One-Pot Parallel Synthesis of 5-(Dialkylamino)tetrazoles

    O. Savych, Y. O. Kuchkovska, A. V. Bogolyubsky, A. I. Konovets, K. E. Gubina, S. E. Pipko, A. V. Zhemera, A. V. Grishchenko, D. N. Khomenko, V. S. Brovarets, R. Doroschuk, Y. S. Moroz, O. O. Grygorenko

    ACS Combinatorial Science 2019, doi: 10.1021/acscombsci.9b00120

    Parallel-synthesis-of-tetrazoles
  27. SAR by Space: Enriching Hit Sets from the Chemical Space

    F.-M. Klingler, M. Gastreich, O. Grygorenko, O. Savych, P. Borysko, A. Griniukova, K. Gubina, C. Lemmen, Y. Moroz

    Molecules 2019, doi: 10.3390/molecules24173096

    SAR-by-Space
  28. Pros and cons of virtual screening based on public ‘Big Data’: In silico mining for new bromodomain inhibitors

    I. Casciuc, D. Horvath, A. Gryniukova, K. A. Tolmachova, O. V. Vasylchenko, P. Borysko, Y. S. Moroz, J. Bajorath, A. Varnek

    European Journal of Medicinal Chemistry 2019, doi: 10.1016/j.ejmech.2019.01.010

    virtual-screening-on-public-Big-Data
  29. Ultra-large library docking for discovering new chemotypes

    J. Lyu, S. Wang, T. E. Balius, I. Singh, A. Levit, Y. S. Moroz, M. J. O’Meara, T. Che, E. Algaa, K. Tolmachova, A. A. Tolmachev, B. K. Shoichet, B. L. Roth, J. J. Irwin

    Nature 2019, doi: 10.1038/s41586-019-0917-9

    Ultra-large-library-docking
  30. Evolution of commercially available compounds for HTS

    D. M. Volochnyuk, S. V. Ryabukhin, Y. S. Moroz, O. Savych, A. Chuprina, D. Horvath, Y. Zabolotna, A. Varnek, D. B. Judd

    Drug Discovery Today 2018, doi: 10.1016/j.drudis.2018.10.016

    compounds-for-HTS
  31. (Chlorosulfonyl)benzenesulfonyl Fluorides—Versatile Building Blocks for Combinatorial Chemistry: Design, Synthesis and Evaluation of a Covalent Inhibitor Library

    K. A. Tolmachova, Y. S. Moroz, A. Konovets, M. O. Platonov, O. V. Vasylchenko, P. Borysko, S. Zozulya, A. Gryniukova, A. V. Bogolubsky, S. Pipko, P. K. Mykhailiuk, V. S. Brovarets, O. O. Grygorenko

    ACS Combinatorial Science 2018, doi: 10.1021/acscombsci.8b00130

    benzenesulfonyl-fluorides-BBs-for-CC
  32. Facile One-Pot Parallel Synthesis of 3-Amino-1,2,4-triazoles

    A. V. Bogolyubsky, O. Savych, A. V. Zhemera, S. E. Pipko, A. V. Grishchenko, A. I. Konovets, R. O. Doroshchuk, D. N. Khomenko, V. S. Brovarets, Y. S. Moroz, M. Vybornyi

    ACS Combinatorial Science 2018, doi: 10.1021/acscombsci.8b00060

    Parallel-synth-of-Aminotriazoles
  33. Saturated Heterocyclic Aminosulfonyl Fluorides: New Scaffolds for Protecting-Group-Free Synthesis of Sulfonamides

    S. A. Zhersh, O. P. Blahun, I. V. Sadkova, A. A. Tolmachev, Y. S. Moroz, P. K. Mykhailiuk

    Chemistry - A European Journal 2018, doi: 10.1002/chem.201801140

    heterocyclic-aminosulfonyl-F-scaffolds