Search Results - "Keserű, György M"

GPCRdb in 2021: integrating GPCR sequence, structure and function by Kooistra, Albert J, Mordalski, Stefan, Pándy-Szekeres, Gáspár, Esguerra, Mauricio, Mamyrbekov, Alibek, Munk, Christian, Keserű, György M, Gloriam, David E

“…Abstract G protein-coupled receptors (GPCRs) form both the largest family of membrane proteins and drug targets, mediating the action of one-third of…”
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Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia by Keserű, György M, Erlanson, Daniel A, Ferenczy, György G, Hann, Michael M, Murray, Christopher W, Pickett, Stephen D

“…Fragment-based drug discovery (FBDD) is well suited for discovering both drug leads and chemical probes of protein function; it can cover broad swaths of…”
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Vinylation of α‑Aminoazoles with Triethylamine: A General Strategy to Construct Azolo[1,5‑a]pyrimidines with a Nonsubstituted Ethylidene Fragment by Gao, Qinghe, Sun, Zhenhua, Xia, Qinfei, Li, Ruonan, Wang, Wenlong, Ma, Siwei, Chai, Yixin, Wu, Manman, Hu, Wei, Ábrányi-Balogh, Péter, Keserű, György M, Han, Xinya

“…A new general synthesis of pharmaceutically important azolo­[1,5-a]­pyrimidines starting from widely available 3(5)-aminoazoles, aldehydes, and triethylamine…”
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Direct Targeting Options for STAT3 and STAT5 in Cancer by Orlova, Anna, Wagner, Christina, de Araujo, Elvin D, Bajusz, Dávid, Neubauer, Heidi A, Herling, Marco, Gunning, Patrick T, Keserű, György M, Moriggl, Richard

“…Signal transducer and activator of transcription (STAT)3 and STAT5 are important transcription factors that are able to mediate or even drive cancer…”
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The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs by Tarcsay, Ákos, Paragi, Gábor, Vass, Márton, Jójárt, Balázs, Bogár, Ferenc, Keserű, György M

“…The formation of ligand–protein complexes requires simultaneous adaptation of the binding partners. In structure based virtual screening, high throughput…”
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Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery by Wakefield, Amanda E, Yueh, Christine, Beglov, Dmitri, Castilho, Marcelo S, Kozakov, Dima, Keserű, György M, Whitty, Adrian, Vajda, Sandor

“…Binding hot spots are regions of proteins that, due to their potentially high contribution to the binding free energy, have high propensity to bind small…”
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Site-Selective Antibody Conjugation with Dibromopyrazines by Szepesi Kovács, Dénes, Pásztor, Bettina, Ábrányi-Balogh, Péter, Petri, László, Imre, Tímea, Simon, József, Tátrai, Enikő, Várady, György, Tóvári, József, Szijj, Peter A., Keserű, György M.

“…In recent years, antibody conjugates have evolved as state-of-the-art options for diagnostic and therapeutic applications. During site-selective antibody…”
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How Are Fragments Optimized? A Retrospective Analysis of 145 Fragment Optimizations by Ferenczy, György G, Keserű, György M

“…Fragment optimizations in nearly 150 fragment-based drug discovery programs reported in the literature during the past fifteen years were investigated. By…”
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Contribution of Noncovalent Recognition and Reactivity to the Optimization of Covalent Inhibitors: A Case Study on KRasG12C by Péczka, Nikolett, Ranđelović, Ivan, Orgován, Zoltán, Csorba, Noémi, Egyed, Attila, Petri, László, Ábrányi-Balogh, Péter, Gadanecz, Márton, Perczel, András, Tóvári, József, Schlosser, Gitta, Takács, Tamás, Mihalovits, Levente M., Ferenczy, György G., Buday, László, Keserű, György M.

“…Covalent drugs might bear electrophiles to chemically modify their targets and have the potential to target previously undruggable proteins with high potency…”
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Molecular Mechanism of Labelling Functional Cysteines by Heterocyclic Thiones by Mihalovits, Levente M., Kollár, Levente, Bajusz, Dávid, Knez, Damijan, Bozovičar, Krištof, Imre, Tímea, Ferenczy, György G., Gobec, Stanislav, Keserű, György M.

“…Heterocyclic thiones have recently been identified as reversible covalent warheads, consistent with their mild electrophilic nature. Little is known so far…”
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Exploring protein hotspots by optimized fragment pharmacophores by Bajusz, Dávid, Wade, Warren S., Satała, Grzegorz, Bojarski, Andrzej J., Ilaš, Janez, Ebner, Jessica, Grebien, Florian, Papp, Henrietta, Jakab, Ferenc, Douangamath, Alice, Fearon, Daren, von Delft, Frank, Schuller, Marion, Ahel, Ivan, Wakefield, Amanda, Vajda, Sándor, Gerencsér, János, Pallai, Péter, Keserű, György M.

“…Fragment-based drug design has introduced a bottom-up process for drug development, with improved sampling of chemical space and increased effectiveness in…”
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Fragment-Based Optimization of Dihydropyrazino-Benzimidazolones as Metabotropic Glutamate Receptor‑2 Positive Allosteric Modulators against Migraine by Szabó, György, Erdélyi, Péter, Kolok, Sándor, Vastag, Mónika, Halász, Attila S, Kis-Varga, Istvánné, Lévay, György I, Béni, Zoltán, Kóti, János, Greiner, István, Keserű, György M

“…Our previous scaffold-hopping attempts resulted in dihydropyrazino-benzimidazoles as metabotropic glutamate receptor-2 (mGluR2) positive allosteric modulators…”
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Novel-Type GABAB PAMs: Structure–Activity Relationship in Light of the Protein Structure by Krámos, Balázs, Hadady, Zsuzsa, Makó, Attila, Szántó, Gábor, Felföldi, Nóra, Magdó, Ildikó, Bobok, Amrita Ágnes, Bata, Imre, Román, Viktor, Visegrády, András, Keserű, György M., Greiner, István, Éles, János

“…Selecting a known HTS hit with the pyrazolo­[1,5-a]­pyrimidine core, our project was started from CMPPE, and its optimization was driven by a ligand-based…”
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Activation-Free Sulfonyl Fluoride Probes for Fragment Screening by Petri, László, Ábrányi-Balogh, Péter, Csorba, Noémi, Keeley, Aaron, Simon, József, Ranđelović, Ivan, Tóvári, József, Schlosser, Gitta, Szabó, Dániel, Drahos, László, Keserű, György M

“…SuFEx chemistry is based on the unique reactivity of the sulfonyl fluoride group with a range of nucleophiles. Accordingly, sulfonyl fluorides label multiple…”
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Next-Generation Heterocyclic Electrophiles as Small-Molecule Covalent MurA Inhibitors by Ábrányi-Balogh, Péter, Keeley, Aaron, Ferenczy, György G, Petri, László, Imre, Tímea, Grabrijan, Katarina, Hrast, Martina, Knez, Damijan, Ilaš, Janez, Gobec, Stanislav, Keserű, György M

“…Heterocyclic electrophiles as small covalent fragments showed promising inhibitory activity on the antibacterial target MurA (UDP-N-acetylglucosamine…”
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Discovery of Immunoproteasome Inhibitors Using Large-Scale Covalent Virtual Screening by Scarpino, Andrea, Bajusz, Dávid, Proj, Matic, Gobec, Martina, Sosič, Izidor, Gobec, Stanislav, Ferenczy, György G, Keserű, György M

“…Large-scale virtual screening of boronic acid derivatives was performed to identify nonpeptidic covalent inhibitors of the β5i subunit of the immunoproteasome…”
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Novel potent (dihydro)benzofuranyl piperazines as human histamine receptor ligands – Functional characterization and modeling studies on H3 and H4 receptors by Corrêa, Michelle F., Balico-Silva, André L., Kiss, Dóra J., Fernandes, Gustavo A.B., Maraschin, Jhonatan C., Parreiras-e-Silva, Lucas T., Varela, Marina T., Simões, Sarah C., Bouvier, Michel, Keserű, György M., Costa-Neto, Claudio M., Fernandes, João Paulo S.

“…[Display omitted] •Allylpiperazine analogues of LINS01 compounds are potent H3 receptor antagonists.•The benzofuranyl-piperazinecarboxamide 2c is a partial…”
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Discovery of isatin and 1H-indazol-3-ol derivatives as d-amino acid oxidase (DAAO) inhibitors by Szilágyi, Bence, Kovács, Péter, Ferenczy, György G., Rácz, Anita, Németh, Krisztina, Visy, Júlia, Szabó, Pál, Ilas, Janez, Balogh, György T., Monostory, Katalin, Vincze, István, Tábi, Tamás, Szökő, Éva, Keserű, György M.

“…[Display omitted] d-Amino acid oxidase (DAAO) is a potential target in the treatment of schizophrenia as its inhibition increases brain d-serine level and thus…”
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Expanding the medicinal chemistry synthetic toolbox by Boström, Jonas, Brown, Dean G., Young, Robert J., Keserü, György M.

“…Analysis of the role of synthetic organic chemistry in the identification of chemical starting points for drug discovery and subsequent optimization into…”
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Comparative Evaluation of Covalent Docking Tools by Scarpino, Andrea, Ferenczy, György G, Keserű, György M

“…Increased interest in covalent drug discovery led to the development of computer programs predicting binding mode and affinity of covalent inhibitors. Here we…”
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