Construction of a 3D-shaped, natural product like fragment library by fragmentation and diversification of natural products

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• 作者：Horst Prescher^a ; ¹ ; Guido Koch^a ; Tim Schuhmann^a ; Peter Ertl^a ; Alex Bussenault^a ; Meir Glick^b ; ² ; Ina Dix^a ; Frank Petersen^a ; Dimitrios E. Lizos^a ; ^{dimitrios.lizos@novartis.com}
• 关键词：Fragment based drug discovery ; Natural products ; Fragment library ; Natural product likeness ; Rearrangement
• 刊名：Bioorganic & Medicinal Chemistry
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：25
• 期：3
• 页码：921-925
• 全文大小：1500 K
• 卷排序：25

文摘

A fragment library consisting of 3D-shaped, natural product-like fragments was assembled. Library construction was mainly performed by natural product degradation and natural product diversification reactions and was complemented by the identification of 3D-shaped, natural product like fragments available from commercial sources. In addition, during the course of these studies, novel rearrangements were discovered for Massarigenin C and Cytochalasin E. The obtained fragment library has an excellent 3D-shape and natural product likeness, covering a novel, unexplored and underrepresented chemical space in fragment based drug discovery (FBDD).