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

Article abstract of DOI:10.1021/acsmedchemlett.0c00102

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.

Full text of DOI:10.1021/acsmedchemlett.0c00102

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Letter
Computer-aided fragment growing strategies to design dual
inhibitors of soluble epoxide hydrolase and LTA4 hydrolase.
Lena Hefke, Kerstin Hiesinger, W. Felix Zhu, Jan S Kramer, and Ewgenij Proschak
ACS Med. Chem. Lett., Just Accepted Manuscript • DOI: 10.1021/acsmedchemlett.0c00102 • Publication Date (Web): 08 Apr 2020
Downloaded from pubs.acs.org on April 9, 2020
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ACS Paragon Plus Environment

ACS Medicinal Chemistry Letters
Page 6 of 8
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ACS Paragon Plus Environment

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ACS Medicinal Chemistry Letters
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ACS Paragon Plus Environment

ACS Medicinal Chemistry Letters
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