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A structurally guided dissection-then-evolution strategy for ligand optimization of smoothened receptor† †The authors declare no competing interests. ‡ ‡Electronic supplementary information (ESI) available: Materials, synthetic protocols, computational process and additional data. See DOI: 10.1039/c7md00104e
- Source :
- MedChemComm
- Publication Year :
- 2017
- Publisher :
- Royal Society of Chemistry, 2017.
-
Abstract
- We present herein a novel dissection-then-evolution strategy for ligand optimization.<br />We present herein a novel dissection-then-evolution strategy for ligand optimization. Using the co-crystal structure of the smoothened receptor (SMO) as a guide, we studied the modular contribution of LY2940680 by systematically “silencing” the specific interaction between the individual residue(s) and the fragment in the ligand. Following evolution by focusing on the benzoyl part finally yielded an improved ligand 21.
- Subjects :
- Chemistry
Subjects
Details
- Language :
- English
- ISSN :
- 20402511 and 20402503
- Volume :
- 8
- Issue :
- 6
- Database :
- OpenAIRE
- Journal :
- MedChemComm
- Accession number :
- edsair.pmid..........22858c5fc6cc235cdde4f16ff394971e