Publications

Identifying Novel Inhibitors for Hepatic Organic Anion Transporting Polypeptides by Machine Learning-Based Virtual Screening

J. Chem. Inf. Model. 2022, 62, 24, 6323–6335

DOI: 10.1021/acs.jcim.1c01460

Tuerkova A.; Bongers B.; Norinder U.; Ungvári O.; Székely V.; Tarnovskiy A. et al.

Impact of β-perfluoroalkyl substitution of proline on the proteolytic stability of its peptide derivatives

Org. Biomol. Chem. 2022, 20 (47), 9337-9350

DOI: 10.1039/d2ob01430k

Chernykh A.; Aloshyn D.; Kuchkovska Y.; Daniliuc C.; Tolmachova N.; Kondratov I. et al.

Arylboration of Enecarbamates for the Synthesis of Borylated Saturated N-Heterocycles

Angew. Chem. 2022, 61 (46), e202212117

DOI: 10.1002/anie.202212117

Trammel G.; Kannangara P.; Vasko D.; Datsenko O.; Mykhailiuk P.; Brown M.

Fluorinated Cycloalkyl Building Blocks for Drug Discovery

Angew. Chem. 2022, 17 (21), e202200365

DOI: 10.1002/cmdc.202200365

Grygorenko O.; Melnykov K.; Holovach S.; Demchuk O.

Advancing molecular graphs with descriptors for the prediction of chemical reaction yields

J. Comput. Chem. 2022, 44 (2), 76-92

DOI: 10.1002/jcc.27016

Yarish D.; Garkot S.; Grygorenko O.; Radchenko D.; Moroz Y.; Gurbych O.

Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds

Commun. Chem. 2022, 129

DOI: 10.1038/s42004-022-00733-0

Korshunova M.; Huang N.; Capuzzi S.; Radchenko D.; Savych O.; Moroz Y.; Wells C.; Willson T.; Tropsha A.; Isayev O.

Rapid and scalable halosulfonylation of strain-release reagents

Angew. Chem. Int. Ed. Engl. 2022, in progress

DOI: 10.1002/anie.202213508

Pickford H.; Ripenko V.; McNamee R.; Holovchuk S.; Thompson A.; Smith R.; Mykhailiuk P.; Anderson E.

Structure-based discovery of nonopioid analgesics acting through the α_2A-adrenergic receptor

Science 2022, 377 (6614), eabn7065

DOI: 10.1126/science.abn7065

Fink E.; Xu J.; Hübner H.; Braz J.; Seemann Ph.; Avet C.; Craik V.; Weikert D.; Schmidt M.; Webb C.; Tolmachova N.; Moroz Y. et al.

Synthesis of 3-Borylated Pyrrolidines by 1,3-Dipolar Cycloaddition of Alkenyl Boronates and Azomethine Ylide

Chemistry 2022, 28 (54), e202202117

DOI: 10.1002/chem.202202117

Liashuk O.; Ryzhov I.; Hryshchuk O.; Vashchenko B.; Melnychuk P.; Volovenko Y.; Grygorenko O.

Neuromodulation by selective angiotensin-converting enzyme 2 inhibitors

Neuroscience 2022, 498, 155-173

DOI: 10.1016/j.neuroscience.2022.07.003

Pozdnyakova N.; Krisanova N.; Pastukhov A.; Tarasenko A.; Dudarenko M.; Chernykh A.; Pashenko A.; Ryabukhin S.; Tolstanova G.; Volochnyuk D.; Borisova T.

Outsourcing Intersystem Crossing without Heavy Atoms: Energy Transfer Dynamics in PyridoneBODIPY-C₆₀ Complexes

J. Phys. Chem. Lett. 2022, 8845-8850

DOI: 10.1021/acs.jpclett.2c02388

Swedin R.; Healy A.; Schaffner J.; Kuzmin I.; Zatsikha Y.; Nemykin V.; Blank D.

Discovery of β-Arrestin-Biased 25CN-NBOH-Derived 5-HT_2A Receptor Agonists

J. Med. Chem. 2022, 65 (18), 12031-12043

DOI: 10.1021/acs.jmedchem.2c00702

Poulie C.; Pottie E.; Simon I.; Harpsoe K.; D'Andrea L.; Komarov I.; Gloriam D.; Jensen A.; Stove C.; Kristensen J.

Trianionic 1,3,2-Dioxaborine-Containing Polymethines: Bright Near-Infrared Fluorophores

Chemistry 2022, e202202168

DOI: 10.1002/chem.202202168

Polishchuk V.; Filatova M.; Rusanov E.; Shandura M.

Novel hybrid pyrrolidinedione-thiazolidinones as potential anticancer agents: Synthesis and biological evaluation

Eur. J. Med. Chem. 2022, 238, 114422

DOI: 10.1016/j.ejmech.2022.114422

Finiuk N.; Kryshchyshyn-Dylevych A.; Holota S.; Klyuchivska O.; Kozytskiy A.; Karpenko O.; Manko N.; Ivasechko I.; Stoika R.; Lesyk R.

Synthesis and crystal structure of hydrated μ-oxalato-bis{bis[3-methyl-5-(pyridin-2-yl)-1H-1,2,4-triazole]iron(II)} bis(toluenesulfonate) 2.75-hydrate

Acta Cryst. E 2022, 78, 829-832

DOI: 10.1107/S2056989022007460

Petrenko Y.; Bibik Y.; Khomenko D.; Doroshchuk R.; Gural'skiy I.; Shova S.; Lampeka R.; Raspertova I.

Radical Complexes of Nickel(II)/Copper(II) and Redox Non-innocent MB-DIPY Ligands: Unusual Stability and Strong Near-Infrared Absorption at λ_max ∼1300 nm

Chemistry 2022, 28 (41), e202201181

DOI: 10.1002/chem.202201181

Zatsikha Y.; Shamova L.; Shepit M.; Berry S.; Thomas F.; Herbert D.; van Lierop J.; Nemykin V.

A Practical and Scalable Approach to Fluoro-Substituted Bicyclo[1.1.1]pentanes

Angew. Chem. Int. Ed. 2022, 61 (29), e202205103

DOI: 10.1002/anie.202205103

Bychek R.; Mykhailiuk P.

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

ACS Med. Chem. Lett. 2022, 13 (7), 992-996

DOI: 10.1021/acsmedchemlett.2c00211

Kondratov I.; Moroz Y.; Grygorenko O.; Tolmachev A.

Polymorphic transition due to grinding: the case of 3-[1-(tert-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid

Acta Crystallogr. B: Struct. Sci. Cryst. Eng. Mater. 2022, 78, 510-519

DOI: 10.1107/S2052520622003900

Konovalova I.; Shaposhnyk A.; Baumer V.; Chalyk B.; Shishkina S.

Unexpected Isomerization of Oxetane-Carboxylic Acids

Org. Lett. 2022, 24, 26, 4722–4728

DOI: 10.1021/acs.orglett.2c01402

Chalyk B.; Grynyova A.; Filimonova K.; Rudenko T.; Dibchak D.; Mykhailiuk P.

Impact of Fluoroalkyl Substituents on Physicochemical Properties of Saturated Heterocyclic Amines

Chemistry 2022, e202201601

DOI: 10.1002/chem.202201601

Melnykov K.; Tavlui O.; Skreminskiy A.; Kuchkovska Y.; Grygorenko O.

Rapid synthetic approaches to libraries of diversified 1,2-dihydrochromeno[2,3-c]pyrrole-3,9-diones and 3-(2-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-ones

Mol. Divers. 2022, 26 (2), 1115-1128

DOI: 10.1007/s11030-021-10234-2

Vydzhak R.; Panchishin S.; Kachaeva M.; Pilyo S.; Moskvina V.; Shablykina O.; Kozytskiy A.; Brovarets V.

Drug building blocks and libraries at risk in Ukraine

Science 2022, 376 (6596), 929

DOI: 10.1126/science.abq7841

Kondratov I.; Moroz Y.; Irwin J.; Shoichet B.

Polymorphic transition due to grinding: the case of 3-[1-(tert-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid

Acta Cryst. 2022, 78, 510-519

DOI: 10.1107/S2052520622003900

Konovalova I.; Shaposhnyk A.; Baumer V.; Chalyk B.; Shishkina S.

Creation of targeted compound libraries based on 3D shape recognition

Mol. Divers. 2022, in press

DOI: 10.1007/s11030-022-10447-z

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

Towards in vivo photomediated delivery of anticancer peptides: Insights from pharmacokinetic and -dynamic data

J. Photochem. Photobiol. B 2022, 233, 112479

DOI: 10.1016/j.jphotobiol.2022.112479

Komarov I.; Tolstanova G.; Kuznietsova H.; Dziubenko N.; Yanchuk P.; Shtanova L.; Veselsky S.; Garmanchuk L.; Khranovska N.; Gorbach O.; Dovbynchuk T.; Borysko P.; Babii O.; Schober T.; Ulrich A.; Afonin S.

Structure-based virtual screening and biological evaluation of novel inhibitors of mycobacterium Z-ring formation

J. Cell. Biochem. 2022, 123 (5), 852-862

DOI: 10.1002/jcb.30232

Rayevsky A., Samofalova D., Ishchenko L., Vygovska L., Mazur V., Labudzynskyi D., Borysov O., Spivak S., Ozheredov S., Bulgakov E., Stykhylias M., Blume Y., Karpov P.

Anionic amphiphilic calixarenes for peptide assembly and delivery

J. Colloid Interface Sci. 2022, 624, 270-278

DOI: 10.1016/j.jcis.2022.05.124

Rodik R.; Cherenok S.; Postupalenko V.; Oncul S.; Brusianska V.; Borysko P.; Kalchenko V.; Mely Y.; Klymchenko A.

A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry

J. Chem. Inf. Model. 2022, 62 (9), 2171-2185

DOI: 10.1021/acs.jcim.1c00811

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

SynthI: A New Open-Source Tool for Synthon-Based Library Design

J. Chem. Inf. Model. 2022, 62 (9), 2151-2163

DOI: 10.1021/acs.jcim.1c00754

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

Synthesis of alpha-C-Stereochemically Pure Secondary Sulfonamides

J. Org. Chem. 2022, 87 (9), 6237-6246

DOI: 10.1021/acs.joc.2c00480

Andriashvili V.; Zhersh S.; Tolmachev A.; Grygorenko O.

One-pot parallel synthesis of 1,3,5-trisubstituted 1,2,4-triazoles

Mol. Divers. 2022, 26 (2), 993-1004

DOI: 10.1007/s11030-021-10218-2

Radchenko D.; Naumchyk V.; Dziuba I.; Kyrylchuk A.; Gubina K.; Moroz Y.; Grygorenko O.

Effect of gem-Difluorination on the Key Physicochemical Properties Relevant to Medicinal Chemistry: The Case of Functionalized Cycloalkanes

Chemistry. 2022, 28 (19), e202200331

DOI: 10.1002/chem.202200331

Holovach S.; Dr. Melnykov K.P.; Skreminskiy A.; Herasymchuk M.; Tavlui O.; Aloshyn D.; Dr. Borysko P. et al.

Expanding the chemical space of 3(5)-functionalized 1,2,4-triazoles

Chem. Heterocycl. Compd. 2022, 58 (2-3), 116-128

DOI: 10.1007/s10593-022-03064-z

Khomenko D.; Doroshchuk R.; Ohorodnik Y.; Ivanova H.; Zakharchenko B.; Raspertova I.; Vaschenko O.; Dobrydnev A.; Grygorenko O.; Lampeka R.

A stereochemical journey around spirocyclic glutamic acid analogs

Org. Biomol. Chem. 2022, 20, 3183-3200

DOI: 10.1039/d2ob00146b

Chernykh A.; Chernykh A.; Radchenko D.; Chheda P.; Rusanov E.; Grygorenko O.; Spies M.; Volochnyuk D.; Komarov I.

Expanding the Repertoire of Low-Molecular-Weight Pentafluorosulfanyl-Substituted Scaffolds

ChemMedChem 2022, 17 (7), e202100641

DOI: 10.1002/cmdc.202100641

Jose A.; Guest D.; LeGay R.; Tizzard G.; Coles S.; Derveni M.; Wright E.; Marrison L.; Lee A.; Morris A.; Robinson M.; von Delft F.; Fearon D.; Koekemoer L.; Matviuk T.; Aimon A.; Schofield C.; MallavT.; London N.; Greenland B.; Bagley M.; Spencer J.

Fluorine-Containing Prolines: Synthetic Strategies, Applications, and Opportunities

J. Org. Chem. 2022, 87 (11), 6961-7005

DOI: 10.1021/acs.joc.1c02956

Mykhailiuk P.

Computationally driven discovery of SARS-CoV-2 M^pro inhibitors: from design to experimental validation

Chem. Sci. 2022, 13, 3674-3687

DOI: 10.1039/d1sc05892d

El Khoury L.; Jing Z.; Cuzzolin A.; Deplano A.; Loco D.; Sattarov B.; Hedin F.; Wendeborn S.; Ho C.; El AhdabvD.; Jaffrelot Inizan T.; Sturlese M.; Sosic A. et al.

Synthon-based ligand discovery in virtual libraries of over 11 billion compounds

Nature 2022, 601 (7893), 452-459

DOI: 10.1038/s41586-021-04220-9

Sadybekov A.; Sadybekov A.; Liu Y.; Iliopoulos-Tsoutsouvas C.; Huang X.; Pickett J.; Houser B.; Patel N.; Tran N.; Tong F.; Zvonok N.; Jain M.; Savych O.; Radchenko D.; Nikas S.; Petasis N.; Moroz Y. et al.

Exploration of the Chemical Space of DNA-encoded Libraries

Mol Inform 2022, 41 (6), e2100289

DOI: 10.1002/minf.202100289

Pikalyova R.; Zabolotna Y.; Volochnyuk D.; Horvath D.; Marcou G.; Varnek A.

Reductive Recyclization of sp³-Enriched Functionalized Isoxazolines into α-Hydroxy Lactams

J. Org. Chem. 2022, 87, 2, 1001–1018

DOI: 10.1021/acs.joc.1c02301

Chalyk B.; Khutorianskyi A.; Vashchenko B.; Danyleiko K.; Grynyova A.; Osipova A.; Kozytskiy A.; Syniuchenko D.; Tsymbaliuk A.; Gavrilenko K.; Biitseva A.; Volochnyuk D.; Komarov I.; Grygorenko O.

Last of the gem-Difluorocycloalkanes 2: Synthesis of Fluorinated Cycloheptane Building Blocks

Eur. J. Org. Chem. 2021, 2021 (47), 6561-6569

DOI: 10.1002/ejoc.202001530

Herasymchuk M.; Melnykov K.; Yarmoliuk D.; Serhiichuk D.; Rotar V.; Pukhovoi T.; Kuchkovska Y.; Holovach S.; Volochnyuk D.; Ryabukhin S.; Grygorenko O.