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A structurally guided dissection-then-evolution strategy for ligand optimization of smoothened receptor

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Abstract

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.

Graphical abstract: A structurally guided dissection-then-evolution strategy for ligand optimization of smoothened receptor

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Publication details

The article was received on 28 Feb 2017, accepted on 20 Apr 2017 and first published on 28 Apr 2017


Article type: Research Article
DOI: 10.1039/C7MD00104E
Citation: Med. Chem. Commun., 2017, Advance Article
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    A structurally guided dissection-then-evolution strategy for ligand optimization of smoothened receptor

    L. Ye, K. Ding, F. Zhao, X. Liu, Y. Wu, Y. Liu, D. Xue, F. Zhou, X. Zhang, R. C. Stevens, F. Xu, S. Zhao and H. Tao, Med. Chem. Commun., 2017, Advance Article , DOI: 10.1039/C7MD00104E

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