Search Results - "György, M"

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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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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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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Impact of Lipophilic Efficiency on Compound Quality by Tarcsay, Ákos, Nyíri, Kinga, Keserű, György M

“…Lipophilic efficiency indices such as LLE and LELP were suggested to support balanced optimization of potency and ADMET profile. Here we investigated the…”
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The G protein database, GproteinDb by Pándy-Szekeres, Gáspár, Esguerra, Mauricio, Hauser, Alexander S, Caroli, Jimmy, Munk, Christian, Pilger, Steven, Keserű, György M, Kooistra, Albert J, Gloriam, David E

“…Abstract Two-thirds of signaling substances, several sensory stimuli and over one-third of drugs act via receptors coupling to G proteins. Here, we present an…”
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Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations by Mihalovits, Levente M, Ferenczy, György G, Keserű, György M

“…Covalent inhibitors have been gaining increased attention in drug discovery due to their beneficial properties such as long residence time, high biochemical…”
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The influence of lead discovery strategies on the properties of drug candidates by Keserü, György M, Makara, Gergely M

“…Key Points For several years, the pharmaceutical industry has been suffering from a shortfall of approved new chemical entities. Differences in the…”
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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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Small molecule inhibitors of RAS proteins with oncogenic mutations by Orgován, Zoltán, Keserű, György M.

“…RAS proteins control a number of essential cellular processes as molecular switches in the human body. Presumably due to their important signalling role, RAS…”
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Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X‑ray Structures by Christopher, John A, Orgován, Zoltán, Congreve, Miles, Doré, Andrew S, Errey, James C, Marshall, Fiona H, Mason, Jonathan S, Okrasa, Krzysztof, Rucktooa, Prakash, Serrano-Vega, Maria J, Ferenczy, György G, Keserű, György M

“…Two interesting new X-ray structures of negative allosteric modulator (NAM) ligands for the mGlu5 receptor, M-MPEP (3) and fenobam (4), are reported. The new…”
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Finding the sweet spot: the role of nature and nurture in medicinal chemistry by Hann, Michael M., Keserü, György M.

“…Extensive analyses of successful and failed compounds in drug discovery and development have improved our understanding of the role of physicochemical…”
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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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The role of ligand efficiency metrics in drug discovery by Hopkins, Andrew L., Keserü, György M., Leeson, Paul D., Rees, David C., Reynolds, Charles H.

“…Key Points Ligand efficiency measures quantify the molecular properties, particularly size and lipophilicity, of small molecules that are required to gain…”
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Catalytic Mechanism and Covalent Inhibition of UDP‑N‑Acetylglucosamine Enolpyruvyl Transferase (MurA): Implications to the Design of Novel Antibacterials by Mihalovits, Levente M, Ferenczy, György G, Keserű, György M

“…UDP-N-acetylglucosamine enolpyruvyl transferase (MurA) catalyzes the first step in the biosynthesis of the bacterial cell wall. This pathway is essential for…”
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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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Conservation of Allosteric Ligand Binding Sites in G‑Protein Coupled Receptors by Wakefield, Amanda E., Bajusz, Dávid, Kozakov, Dima, Keserű, György M., Vajda, Sandor

“…Despite the growing number of G protein-coupled receptor (GPCR) structures, only 39 structures have been cocrystallized with allosteric inhibitors. These…”
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Contributions of molecular properties to drug promiscuity by Tarcsay, Ákos, Keserű, György M

“…In contrast to designed polypharmacology that can result in efficient drugs for complex disorders, unintended drug promiscuity has detrimental contribution to…”
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Virtual Fragment Docking by Glide: a Validation Study on 190 Protein−Fragment Complexes by Sándor, Márk, Kiss, Róbert, Keserű, György M

“…The docking accuracy of Glide was evaluated using 16 different docking protocols on 190 protein−fragment complexes representing 78 targets. Standard precision…”
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Structural impact of GTP binding on downstream KRAS signaling by Menyhárd, Dóra K, Pálfy, Gyula, Orgován, Zoltán, Vida, István, Keser, György M, Perczel, András

“…Oncogenic RAS proteins, involved in ∼30% of human tumors, are molecular switches of various signal transduction pathways. Here we apply a new protocol for the…”
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Why Some Targets Benefit from beyond Rule of Five Drugs by Egbert, Megan, Whitty, Adrian, Keserű, György M, Vajda, Sandor

“…Beyond rule-of-five (bRo5) compounds are increasingly used in drug discovery. Here we analyze 37 target proteins that have bRo5 drugs or clinical candidates…”
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