Automated design of multi-target ligands by generative deep learning

Autor: Laura Isigkeit, Tim Hörmann, Espen Schallmayer, Katharina Scholz, Felix F. Lillich, Johanna H. M. Ehrler, Benedikt Hufnagel, Jasmin Büchner, Julian A. Marschner, Jörg Pabel, Ewgenij Proschak, Daniel Merk

Publikováno v: Nature Communications, Vol 15, Iss 1, Pp 1-14 (2024)

Abstract Generative deep learning models enable data-driven de novo design of molecules with tailored features. Chemical language models (CLM) trained on string representations of molecules such as SMILES have been successfully employed to design new

Externí odkaz: https://doaj.org/article/18a8f717a7c64c0f81f6b3644f448ee3

Multi-Target Approaches in Metabolic Syndrome

Autor: Felix F. Lillich, John D. Imig, Ewgenij Proschak

Publikováno v: Frontiers in Pharmacology, Vol 11 (2021)

Metabolic syndrome (MetS) is a highly prevalent disease cluster worldwide. It requires polypharmacological treatment of the single conditions including type II diabetes, hypertension, and dyslipidemia, as well as the associated comorbidities. The com

Externí odkaz: https://doaj.org/article/bdeb04dc45b94c769424f275da1946b4

Discovery of the First in Vivo Active Inhibitors of the Soluble Epoxide Hydrolase Phosphatase Domain

Autor: Stefano Woltersdorf, Thomas Duflot, Christophe Morisseau, Victor Hernandez-Olmos, Ewgenij Proschak, Apirat Chaikuad, Franca-M Klingler, Sandra K. Wittmann, Felix Knöll, Dieter Steinhilber, Jan S. Kramer, Felix F Lillich, Angelo Sala, Kerstin Hiesinger, Daniel Merk, Sylvain Fraineau, Jeremy Bellien, Bruce D. Hammock, Jan Heering, Steffen Brunst, Stefan Knapp, G. Enrico Rovati, Julie Rondeaux, Denys Pogoryelov, Carola Buccellati, Matthieu Leuillier

Publikováno v: J Med Chem
Journal of Medicinal Chemistry
Journal of Medicinal Chemistry, 2019, 62 (18), pp.8443-8460. ⟨10.1021/acs.jmedchem.9b00445⟩
Journal of medicinal chemistry, vol 62, iss 18
Journal of Medicinal Chemistry, American Chemical Society, 2019, 62 (18), pp.8443-8460. ⟨10.1021/acs.jmedchem.9b00445⟩

International audience; The emerging pharmacological target soluble epoxide hydrolase (sEH) is a bifunctional enzyme exhibiting two different catalytic activities that are located in two distinct domains. Although the physiological role of the C-term

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::96b07e7660f038c7c67a88ec36232ea6
https://doi.org/10.1021/acs.jmedchem.9b00445

Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor g Agonists/Soluble Epoxide Hydrolase Inhibitors

Autor: Whitney Kilu, Ewgenij Proschak, Victor Hernandez-Olmos, Carmen Borkowsky, Astrid Kaiser, Roxane-I Kestner, Jan S. Kramer, Tamara Göbel, Sabine Willems, Stefan Knapp, Steffen Brunst, Jan Heering, Moritz Helmstädter, Dmitry Namgaladze, Xiaomin Ni, Waltraud Pfeilschifter, Mirko Brodsky, Anna Proschak, Dieter Steinhilber, Felix F Lillich, Franziska Mayser, Apirat Chaikuad, Lilia Weizel, Astrid S. Kahnt, Simone Schierle, Daniel Merk

Polypharmaceutical regimens often impair treatment of patients with metabolic syndrome (MetS), a complex disease cluster, including obesity, hypertension, heart disease, and type II diabetes. Simultaneous targeting of soluble epoxide hydrolase (sEH)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bd7965bf06d6eedeb26c626933e27549
https://publica.fraunhofer.de/handle/publica/415873

Automated design of multi-target ligands by generative deep learning.

Autor: 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

Publikováno v: Nature Communications; 9/11/2024, Vol. 15 Issue 1, p1-14, 14p