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Bogolubsky, A. V.; Moroz, Y. S.; Mykhailiuk, P. K.; Granat, D. S.; Pipko, S. E.; Konovets, A. I.; Doroschuk, R.; Tolmachev, A. Bis(2,2,2-Trifluoroethyl) Carbonate as a Condensing Agent in One-Pot Parallel Synthesis of Unsymmetrical Aliphatic Ureas. ACS Comb Sci 2014, 16 (6), 303–308.
Bogolubsky, A. V.; Moroz, Y. S.; Mykhailiuk, P. K.; Panov, D. M.; Pipko, S. E.; Konovets, A. I.; Tolmachev, A. A One-Pot Parallel Reductive Amination of Aldehydes with Heteroaromatic Amines. ACS Comb Sci 2014, 16 (8), 375–380.
Bogolubsky, A. V.; Moroz, Y. S.; Pipko, S. E.; Panov, D. M.; Konovets, A. I.; Doroschuk, R.; Tolmachev, A. One-Pot Parallel Synthesis Approach to Secondary Amines Based on the Reductive Amination of Ketones. Synthesis (Germany) 2014, 46 (13), 1765–1772.
Bogolubsky, A. V.; Moroz, Y. S.; Mykhailiuk, P. K.; Ostapchuk, E. N.; Rudnichenko, A. V.; Dmytriv, Y. V.; Bondar, A. N.; Zaporozhets, O. A.; Pipko, S. E.; Doroschuk, R. A.; Babichenko, L. N.; Konovets, A. I.; Tolmachev, A. One-Pot Parallel Synthesis of Alkyl Sulfides, Sulfoxides, and Sulfones. ACS Comb Sci 2015, 17 (6), 348–354.
Bogolyubsky, A. V.; Savych, O.; Zhemera, A. V.; Pipko, S. E.; Grishchenko, A. V.; Konovets, A. I.; Doroshchuk, R. O.; Khomenko, D. N.; Brovarets, V. S.; Moroz, Y. S.; Vybornyi, M. Facile One-Pot Parallel Synthesis of 3-Amino-1,2,4- Triazoles. ACS Comb Sci 2018, 20 (7), 461–466.
Bogolubsky, A. V.; Moroz, Y. S.; Mykhailiuk, P. K.; Pipko, S. E.; Zhemera, A. V.; Konovets, A. I.; Stepaniuk, O. O.; Myronchuk, I. S.; Dmytriv, Y. V.; Doroschuk, R. A.; Zaporozhets, O. A.; Tolmachev, A. 2,2,2-Trifluoroethyl Chlorooxoacetate—Universal Reagent for One-Pot Parallel Synthesis of N 1 -ArylN 2 -Alkyl-Substituted Oxamides. ACS Comb Sci 2015, 17 (10), 615–622.
Bogolubsky, A. V.; Moroz, Y. S.; Mykhailiuk, P. K.; Pipko, S. E.; Grishchenko, A. V.; Zhemera, A. V.; Konovets, A. I.; Doroschuk, R. A.; Dmytriv, Y. V.; Zaporozhets, O. A.; Tolmachev, A. 2,2,2‐Trifluoroethyl Oxalates in the One‐ Pot Parallel Synthesis of Hindered Aliphatic Oxamides. European J Org Chem 2016, 2016 (12), 2120–2130.
Tolmachova, K. A.; Moroz, Y. S.; Konovets, A.; Platonov, M. O.; Vasylchenko, O. V.; Borysko, P.; Zozulya, S.; Gryniukova, A.; Bogolubsky, A. V.; Pipko, S.; Mykhailiuk, P. K.; Brovarets, V. S.; Grygorenko, O. O. (Chlorosulfonyl)Benzenesulfonyl Fluorides—Versatile Building Blocks for Combinatorial Chemistry: Design, Synthesis and Evaluation of a Covalent Inhibitor Library. ACS Comb Sci 2018, 20 (11), 672–680.
Tolmachev, A.; Bogolubsky, A. V.; Pipko, S. E.; Grishchenko, A. V.; Ushakov, D. V.; Zhemera, A. V.; Viniychuk, O. O.; Konovets, A. I.; Zaporozhets, O. A.; Mykhailiuk, P. K.; Moroz, Y. S. Expanding Synthesizable Space of Disubstituted 1,2,4-Oxadiazoles. ACS Comb Sci 2016, 18 (10), 616–624.
Bogolubsky, A. V.; Moroz, Y. S.; Savych, O.; Pipko, S.; Konovets, A.; Platonov, M. O.; Vasylchenko, O. V.; Hurmach, V. V.; Grygorenko, O. O. An Old Story in the Parallel Synthesis World: An Approach to Hydantoin Libraries. ACS Comb Sci 2018, 20 (1), 35–43.
Savych, O.; Kuchkovska, Y. O.; Bogolyubsky, A. V.; Konovets, A. I.; Gubina, K. E.; Pipko, S. E.; Zhemera, A. V.; Grishchenko, A. V.; Khomenko, D. N.; Brovarets, V. S.; Doroschuk, R.; Moroz, Y. S.; Grygorenko, O. O. One-Pot Parallel Synthesis of 5-(Dialkylamino)Tetrazoles. ACS Comb Sci 2019, 21 (9), 635–642.
Grygorenko, O. O.; Radchenko, D. S.; Dziuba, I.; Chuprina, A.; Gubina, K. E.; Moroz, Y. S. Generating Multibillion Chemical Space of Readily Accessible Screening Compounds. iScience 2020, 23 (11), 101681.
Bogolubsky, A. V.; Moroz, Y. S.; Mykhailiuk, P. K.; Dmytriv, Y. V.; Pipko, S. E.; Babichenko, L. N.; Konovets, A. I.; Tolmachev, A. Facile One-Pot Synthesis of 4-Substituted Semicarbazides. RSC Adv 2015, 5 (2), 1063–1069.
Bogolubsky, A. V.; Moroz, Y. S.; Mykhailiuk, P. K.; Dmytriv, Y. V.; Pipko, S. E.; Babichenko, L. N.; Konovets, A. I.; Tolmachev, A. Facile One-Pot Synthesis of 4-Substituted Semicarbazides. RSC Adv 2015, 5 (2), 1063–1069.
Radchenko, D. S.; Naumchyk, V. S.; Dziuba, I.; Kyrylchuk, A. A.; Gubina, K. E.; Moroz, Y. S.; Grygorenko, O. O. One-Pot Parallel Synthesis of 1,3,5- Trisubstituted 1,2,4-Triazoles. Mol Divers 2022, 26 (2), 993–1004.
Irwin, J. J.; Tang, K. G.; Young, J.; Dandarchuluun, C.; Wong, B. R.; Khurelbaatar, M.; Moroz, Y. S.; Mayfield, J.; Sayle, R. A. ZINC20—A Free Ultralarge-Scale Chemical Database for Ligand Discovery. J Chem Inf Model 2020, 60 (12), 6065–6073.
Tingle, B. I.; Tang, K. G.; Castanon, M.; Gutierrez, J. J.; Khurelbaatar, M.; Dandarchuluun, C.; Moroz, Y. S.; Irwin, J. J. ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery. J Chem Inf Model 2023, 63 (4), 1166–1176.
Gorgulla, C.; Boeszoermenyi, A.; Wang, Z.-F.; Fischer, P. D.; Coote, P. W.; Padmanabha Das, K. M.; Malets, Y. S.; Radchenko, D. S.; Moroz, Y. S.; Scott, D. A.; Fackeldey, K.; Hoffmann, M.; Iavniuk, I.; Wagner, G.; Arthanari, H. An OpenSource Drug Discovery Platform Enables Ultra-Large Virtual Screens. Nature 2020, 580 (7805), 663–668.
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Müller, J.; Klein, R.; Tarkhanova, O.; Gryniukova, A.; Borysko, P.; Merkl, S.; Ruf, M.; Neumann, A.; Gastreich, M.; Moroz, Y. S.; Klebe, G.; Glinca, S. Magnet for the Needle in Haystack: “Crystal Structure First” Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces. J Med Chem 2022, 65 (23), 15663–15678.
Borysko, P.; Moroz, Y. S.; Vasylchenko, O. V.; Hurmach, V. V.; Starodubtseva, A.; Stefanishena, N.; Nesteruk, K.; Zozulya, S.; Kondratov, I. S.; Grygorenko, O. O. Straightforward Hit Identification Approach in Fragment-Based Discovery of Bromodomain-Containing Protein 4 (BRD4) Inhibitors. Bioorg Med Chem 2018, 26 (12), 3399–3405.
Klingler, F.-M.; Gastreich, M.; Grygorenko, O.; Savych, O.; Borysko, P.; Griniukova, A.; Gubina, K.; Lemmen, C.; Moroz, Y. SAR by Space: Enriching Hit Sets from the Chemical Space. Molecules 2019, 24 (17), 3096.
Chen, Y.; Craven, G. B.; Kamber, R. A.; Cuesta, A.; Zhersh, S.; Moroz, Y. S.; Bassik, M. C.; Taunton, J. Direct Mapping of Ligandable Tyrosines and Lysines in Cells with Chiral Sulfonyl Fluoride Probes. Nat Chem 2023, 15 (11), 1616–1625.
Lyu, J.; Wang, S.; Balius, T. E.; Singh, I.; Levit, A.; Moroz, Y. S.; O’Meara, M. J.; Che, T.; Algaa, E.; Tolmachova, K.; Tolmachev, A. A.; Shoichet, B. K.; Roth, B. L.; Irwin, J. J. Ultra-Large Library Docking for Discovering New Chemotypes. Nature 2019, 566 (7743), 224–229.
Stein, R. M.; Kang, H. J.; McCorvy, J. D.; Glatfelter, G. C.; Jones, A. J.; Che, T.; Slocum, S.; Huang, X.-P.; Savych, O.; Moroz, Y. S.; Stauch, B.; Johansson, L. C.; Cherezov, V.; Kenakin, T.; Irwin, J. J.; Shoichet, B. K.; Roth, B. L.; Dubocovich, M. L. Virtual Discovery of Melatonin Receptor Ligands to Modulate Circadian Rhythms. Nature 2020, 579 (7800), 609–614
Alon, A.; Lyu, J.; Braz, J. M.; Tummino, T. A.; Craik, V.; O’Meara, M. J.; Webb, C. M.; Radchenko, D. S.; Moroz, Y. S.; Huang, X.-P.; Liu, Y.; Roth, B. L.; Irwin, J. J.; Basbaum, A. I.; Shoichet, B. K.; Kruse, A. C. Structures of the σ2 Receptor Enable Docking for Bioactive Ligand Discovery. Nature 2021, 600 (7890), 759–764.
Fink, E. A.; Xu, J.; Hübner, H.; Braz, J. M.; Seemann, P.; Avet, C.; Craik, V.; Weikert, D.; Schmidt, M. F.; Webb, C. M.; Tolmachova, N. A.; Moroz, Y. S.; Huang, X.-P.; Kalyanaraman, C.; Gahbauer, S.; Chen, G.; Liu, Z.; Jacobson, M. P.; Irwin, J. J.; Bouvier, M.; Du, Y.; Shoichet, B. K.; Basbaum, A. I.; Gmeiner, P. Structure-Based Discovery of Nonopioid Analgesics Acting through the α2A - Adrenergic Receptor. Science (1979) 2022, 377 (6614).
Gahbauer, S.; DeLeon, C.; Braz, J. M.; Craik, V.; Kang, H. J.; Wan, X.; Huang, X.-P.; Billesbølle, C. B.; Liu, Y.; Che, T.; Deshpande, I.; Jewell, M.; Fink, E. A.; Kondratov, I. S.; Moroz, Y. S.; Irwin, J. J.; Basbaum, A. I.; Roth, B. L.; Shoichet, B. K. Docking for EP4R Antagonists Active against Inflammatory Pain. Nat Commun 2023, 14 (1), 8067.
Gorgulla, C.; Padmanabha Das, K. M.; Leigh, K. E.; Cespugli, M.; Fischer, P. D.; Wang, Z.-F.; Tesseyre, G.; Pandita, S.; Shnapir, A.; Calderaio, A.; Gechev, M.; Rose, A.; Lewis, N.; Hutcheson, C.; Yaffe, E.; Luxenburg, R.; Herce, H. D.; Durmaz, V.; Halazonetis, T. D.; Fackeldey, K.; Patten, J. J.; Chuprina, A.; Dziuba, I.; Plekhova, A.; Moroz, Y.; Radchenko, D.; Tarkhanova, O.; Yavnyuk, I.; Gruber, C.; Yust, R.; Payne, D.; Näär, A. M.; Namchuk, M. N.; Davey, R. A.; Wagner, G.; Kinney, J.; Arthanari, H. A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening. iScience 2021, 24 (2), 102021.
Gahbauer, S.; Correy, G. J.; Schuller, M.; Ferla, M. P.; Doruk, Y. U.; Rachman, M.; Wu, T.; Diolaiti, M.; Wang, S.; Neitz, R. J.; Fearon, D.; Radchenko, D. S.; Moroz, Y. S.; Irwin, J. J.; Renslo, A. R.; Taylor, J. C.; Gestwicki, J. E.; von Delft, F.; Ashworth, A.; Ahel, I.; Shoichet, B. K.; Fraser, J. S. Iterative Computational Design and Crystallographic Screening Identifies Potent Inhibitors Targeting the Nsp3 Macrodomain of SARS-CoV-2. Proceedings of the National Academy of Sciences 2023, 120 (2). 2212931120.
Singh, I.; Li, F.; Fink, E. A.; Chau, I.; Li, A.; Rodriguez-Hernández, A.; Glenn, I.; Zapatero-Belinchón, F. J.; Rodriguez, M. L.; Devkota, K.; Deng, Z.; White, K.; Wan, X.; Tolmachova, N. A.; Moroz, Y. S.; Kaniskan, H. Ü.; Ott, M.; García-Sastre, A.; Jin, J.; Fujimori, D. G.; Irwin, J. J.; Vedadi, M.; Shoichet, B. K. Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7- Methyltransferase. J Med Chem 2023, 66 (12), 7785–7803.
Fink, E. A.; Bardine, C.; Gahbauer, S.; Singh, I.; Detomasi, T. C.; White, K.; Gu, S.; Wan, X.; Chen, J.; Ary, B.; Glenn, I.; O’Connell, J.; O’Donnell, H.; Fajtová, P.; Lyu, J.; Vigneron, S.; Young, N. J.; Kondratov, I. S.; Alisoltani, A.; Simons, L. M.; Lorenzo‐Redondo, R.; Ozer, E. A.; Hultquist, J. F.; O’Donoghue, A. J.; Moroz, Y. S.; Taunton, J.; Renslo, A. R.; Irwin, J. J.; García‐Sastre, A.; Shoichet, B. K.; Craik, C. S. Large Library Docking for Novel SARS‐CoV‐2 Main Protease Non‐ covalent and Covalent Inhibitors. Protein Science 2023, 32 (8), 4712.
Yarish, D.; Garkot, S.; Grygorenko, O. O.; Radchenko, D. S.; Moroz, Y. S.; Gurbych, O. Advancing Molecular Graphs with Descriptors for the Prediction of Chemical Reaction Yields. J Comput Chem 2023, 44 (2), 76–92.
Liu, Z.; Moroz, Y. S.; Isayev, O. The Challenge of Balancing Model Sensitivity and Robustness in Predicting Yields: A Benchmarking Study of Amide Coupling Reactions. Chem Sci 2023, 14 (39), 10835–10846.
Korshunova, M.; Huang, N.; Capuzzi, S.; Radchenko, D. S.; Savych, O.; Moroz, Y. S.; Wells, C. I.; Willson, T. M.; Tropsha, A.; Isayev, O. Generative and Reinforcement Learning Approaches for the Automated de Novo Design of Bioactive Compounds. Commun Chem 2022, 5 (1), 129.
Gryniukova, A.; Kaiser, F.; Myziuk, I.; Alieksieieva, D.; Leberecht, C.; Heym, P. P.; Tarkhanova, O. O.; Moroz, Y. S.; Borysko, P.; Haupt, V. J. AIPowered Virtual Screening of Large Compound Libraries Leads to the Discovery of Novel Inhibitors of Sirtuin-1. J Med Chem 2023, 66 (15), 10241–10251.
