| Title : Computer-Aided Fragment Growing Strategies to Design Dual Inhibitors of Soluble Epoxide Hydrolase and LTA4 Hydrolase - Hefke_2020_ACS.Med.Chem.Lett_11_1244 |
| Author(s) : Hefke L , Hiesinger K , Zhu WF , Kramer JS , Proschak E |
| Ref : ACS Med Chem Lett , 11 :1244 , 2020 |
|
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. |
| PubMedSearch : Hefke_2020_ACS.Med.Chem.Lett_11_1244 |
| PubMedID: 32551007 |
Hefke L, Hiesinger K, Zhu WF, Kramer JS, Proschak E (2020)
Computer-Aided Fragment Growing Strategies to Design Dual Inhibitors of Soluble Epoxide Hydrolase and LTA4 Hydrolase
ACS Med Chem Lett
11 :1244
Hefke L, Hiesinger K, Zhu WF, Kramer JS, Proschak E (2020)
ACS Med Chem Lett
11 :1244