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Computer-Aided Fragment Growing Strategies to Design Dual Inhibitors of Soluble Epoxide Hydrolase and LTA4 Hydrolase

 
: Hefke, L.; Hiesinger, K.; Zhu, W.F.; Kramer, J.S.; Proschak, E.

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ACS medicinal chemistry letters 11 (2020), No.6, pp.1244-1249
ISSN: 1948-5875 (online)
Deutsche Forschungsgemeinschaft DFG
204083920; Duale Modulatoren der löslichen Epoxidhydrolase und des Peroxisom- Proliferator aktivierten Rezeptors γ zur Behandlung des Schlaganfalls
English
Journal Article
Fraunhofer IME ()

Abstract
Multitarget ligands are interesting candidates for drug discovery and development due to improved safety and efficacy. However, rational design and optimization of multitarget ligands is tedious because affinity optimization for two or more targets has to be performed simultaneously. In this study, we demonstrate that, given a molecular fragment, which binds to two targets of interest, computer-aided fragment growing can be applied to optimize compound potency, relying on either ligand- or structure-derived information. This methodology is applied to the design of dual inhibitors of soluble epoxide hydrolase and leukotriene A4 hydrolase.

: http://publica.fraunhofer.de/documents/N-634439.html