✦ LIBER ✦
Discovery of novel class 1 phosphatidylinositide 3-kinases (PI3K) fragment inhibitors through structure-based virtual screening
✍ Scribed by Fabrizio Giordanetto; Bengt Kull; Anita Dellsén
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 1002 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0960-894X
No coin nor oath required. For personal study only.
✦ Synopsis
The discovery of ligand efficient and lipophilicity efficient fragment inhibitors of class 1 phosphatidylinositide 3-kinases (PI3K) is reported. A fragment version of the AstraZeneca compound bank was docked to a homology model of the PI3K p110β isoform. Interaction-based scoring of the predicted binding poses served to further prioritise the virtual fragment hits. Experimental screening confirmed potency for a total of 18 fragment inhibitors, belonging to five different structural classes.