Search Results - "Proschak, Ewgenij"

Polypharmacology by Design: A Medicinal Chemist’s Perspective on Multitargeting Compounds by Proschak, Ewgenij, Stark, Holger, Merk, Daniel

“…Multitargeting compounds comprising activity on more than a single biological target have gained remarkable relevance in drug discovery owing to the complexity…”
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The holistic integration of virtual screening in drug discovery by Tanrikulu, Yusuf, Krüger, Björn, Proschak, Ewgenij

“…► We observe an advanced level of maturation of virtual screening in drug discovery. ► Virtual screening is not applied distinctly to other hit finding…”
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Phosphatase activity of soluble epoxide hydrolase by Kramer, Jan, Proschak, Ewgenij

“…•Soluble epoxide hydrolase exhibits lipid phosphatase activity located in a distinct N-terminal domain.•sEH-P domain regulates the sub-cellular localization of…”
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Multi-Target Approaches in Metabolic Syndrome by Lillich, Felix F, Imig, John D, Proschak, Ewgenij

“…Metabolic syndrome (MetS) is a highly prevalent disease cluster worldwide. It requires polypharmacological treatment of the single conditions including type II…”
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DOGS: reaction-driven de novo design of bioactive compounds by Hartenfeller, Markus, Zettl, Heiko, Walter, Miriam, Rupp, Matthias, Reisen, Felix, Proschak, Ewgenij, Weggen, Sascha, Stark, Holger, Schneider, Gisbert

“…We present a computational method for the reaction-based de novo design of drug-like molecules. The software DOGS (Design of Genuine Structures) features a…”
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Bacterial zincophore [S,S]-ethylenediamine-N,N'-disuccinic acid is an effective inhibitor of MBLs by Proschak, Anna, Kramer, Jan, Proschak, Ewgenij, Wichelhaus, Thomas A

“…Carbapenemases such as MBLs are spreading among Gram-negative bacterial pathogens. Infections due to these MDR bacteria constitute a major global health…”
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Tuning Nuclear Receptor Selectivity of Wy14,643 towards Selective Retinoid X Receptor Modulation by Pollinger, Julius, Gellrich, Leonie, Schierle, Simone, Kilu, Whitney, Schmidt, Jurema, Kalinowsky, Lena, Ohrndorf, Julia, Kaiser, Astrid, Heering, Jan, Proschak, Ewgenij, Merk, Daniel

“…The fatty acid sensing nuclear receptor families retinoid X receptors (RXRs) and peroxisome proliferator-activated receptors (PPARs) hold therapeutic potential…”
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Activity Screening of Fatty Acid Mimetic Drugs Identified Nuclear Receptor Agonists by Helmstädter, Moritz, Schierle, Simone, Isigkeit, Laura, Proschak, Ewgenij, Marschner, Julian Aurelio, Merk, Daniel

“…Fatty acid mimetics (FAM) are bioactive molecules acting through the binding sites of endogenous fatty acid metabolites on enzymes, transporters, and…”
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VAMMPIRE: A Matched Molecular Pairs Database for Structure-Based Drug Design and Optimization by Weber, Julia, Achenbach, Janosch, Moser, Daniel, Proschak, Ewgenij

“…Structure-based optimization to improve the affinity of a lead compound is an established approach in drug discovery. Knowledge-based databases holding…”
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HTRF-based assay for detection of mono-ADP-ribosyl hydrolyzing macrodomains and inhibitor screening by Ildefeld, Niklas, Steinhilber, Dieter, Proschak, Ewgenij, Heering, Jan

“…The COVID-19 pandemic has highlighted the lack of effective, ready-to-use antivirals for the treatment of viruses with pandemic potential. The development of a…”
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Automated design of multi-target ligands by generative deep learning by Isigkeit, Laura, Hörmann, Tim, Schallmayer, Espen, Scholz, Katharina, Lillich, Felix F., Ehrler, Johanna H. M., Hufnagel, Benedikt, Büchner, Jasmin, Marschner, Julian A., Pabel, Jörg, Proschak, Ewgenij, Merk, Daniel

“…Generative deep learning models enable data-driven de novo design of molecules with tailored features. Chemical language models (CLM) trained on string…”
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Design and Synthesis of Arylpiperazine Serotonergic/Dopaminergic Ligands with Neuroprotective Properties by Mastromarino, Margherita, Niso, Mauro, Abate, Carmen, Proschak, Ewgenij, Dubiel, Mariam, Stark, Holger, Castro, Marián, Lacivita, Enza, Leopoldo, Marcello

“…Long-chain arylpiperazine scaffold is a versatile template to design central nervous system (CNS) drugs that target serotonin and dopamine receptors. Here we…”
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First Structure–Activity Relationship Study of Potent BLT2 Agonists as Potential Wound-Healing Promoters by Hernandez-Olmos, Victor, Heering, Jan, Planz, Viktoria, Liu, Ting, Kaps, Alexander, Rajkumar, Rinusha, Gramzow, Matthias, Kaiser, Astrid, Schubert-Zsilavecz, Manfred, Parnham, Michael J, Windbergs, Maike, Steinhilber, Dieter, Proschak, Ewgenij

“…The first potent leukotriene B4 (LTB4) receptor type 2 (BLT2) agonists, endogenous 12­(S)-hydroxyheptadeca-5Z,8E,10E-trienoic acid (12-HHT), and synthetic…”
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Integrating Siderophore Substructures in Thiol-Based Metallo-β-Lactamase Inhibitors by Rotter, Marco J, Zentgraf, Sabrina, Weizel, Lilia, Frank, Denia, Burgers, Luisa D, Brunst, Steffen, Fürst, Robert, Proschak, Anna, Wichelhaus, Thomas A, Proschak, Ewgenij

“…Metallo beta lactamases (MBLs) are among the most problematic resistance mechanisms of multidrug-resistant Gram-negative pathogens due to their broad substrate…”
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Computer-Assisted Discovery and Structural Optimization of a Novel Retinoid X Receptor Agonist Chemotype by Heitel, Pascal, Gellrich, Leonie, Kalinowsky, Lena, Heering, Jan, Kaiser, Astrid, Ohrndorf, Julia, Proschak, Ewgenij, Merk, Daniel

“…As universal heterodimer partners of many nuclear receptors, the retinoid X receptors (RXRs) constitute key transcription factors. They regulate cell…”
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Urate transporter inhibitor lesinurad is a selective peroxisome proliferator-activated receptor gamma modulator (sPPARγM) in vitro by Heitel, Pascal, Gellrich, Leonie, Heering, Jan, Goebel, Tamara, Kahnt, Astrid, Proschak, Ewgenij, Schubert-Zsilavecz, Manfred, Merk, Daniel

“…Gout is the most common arthritic disease in human but was long neglected and therapeutic options are not satisfying. However, with the recent approval of the…”
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The endocannabinoid anandamide has an anti-inflammatory effect on CCL2 expression in vascular smooth muscle cells by Pflüger-Müller, Beatrice, Oo, James A., Heering, Jan, Warwick, Timothy, Proschak, Ewgenij, Günther, Stefan, Looso, Mario, Rezende, Flávia, Fork, Christian, Geisslinger, Gerd, Thomas, Dominique, Gurke, Robert, Steinhilber, Dieter, Schulz, Marcel, Leisegang, Matthias S., Brandes, Ralf P.

“…Endocannabinoids are important lipid-signaling mediators. Both protective and deleterious effects of endocannabinoids in the cardiovascular system have been…”
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Discovery of the First in Vivo Active Inhibitors of the Soluble Epoxide Hydrolase Phosphatase Domain by Kramer, Jan S, Woltersdorf, Stefano, Duflot, Thomas, Hiesinger, Kerstin, Lillich, Felix F, Knöll, Felix, Wittmann, Sandra K, Klingler, Franca-M, Brunst, Steffen, Chaikuad, Apirat, Morisseau, Christophe, Hammock, Bruce D, Buccellati, Carola, Sala, Angelo, Rovati, G. Enrico, Leuillier, Matthieu, Fraineau, Sylvain, Rondeaux, Julie, Hernandez-Olmos, Victor, Heering, Jan, Merk, Daniel, Pogoryelov, Denys, Steinhilber, Dieter, Knapp, Stefan, Bellien, Jeremy, Proschak, Ewgenij

“…The emerging pharmacological target soluble epoxide hydrolase (sEH) is a bifunctional enzyme exhibiting two different catalytic activities that are located in…”
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Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity by Rupp, Matthias, Proschak, Ewgenij, Schneider, Gisbert

“…Similarity measures for molecules are of basic importance in chemical, biological, and pharmaceutical applications. We introduce a molecular similarity measure…”
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PADI4 acts as a coactivator of Tal1 by counteracting repressive histone arginine methylation by Kolodziej, Stephan, Kuvardina, Olga N., Oellerich, Thomas, Herglotz, Julia, Backert, Ingo, Kohrs, Nicole, Buscató, Estel.la, Wittmann, Sandra K., Salinas-Riester, Gabriela, Bonig, Halvard, Karas, Michael, Serve, Hubert, Proschak, Ewgenij, Lausen, Jörn

“…The transcription factor Tal1 is a critical activator or repressor of gene expression in hematopoiesis and leukaemia. The mechanism by which Tal1…”
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