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De Novo Fragment Design: A Medicinal Chemistry Approach to Fragment-Based Lead Generation

2013; American Chemical Society; Volume: 56; Issue: 7 Linguagem: Inglês

10.1021/jm4002605

1520-4804

Francisco X. Talamás, Gloria Ao-Ieong, Ken A. Brameld, Elbert Chin, Javier de Vicente, James P. Dunn, M. Ghate, Anthony M. Giannetti, Seth F. Harris, Sharada S. Labadie, Vincent Lévêque, Jimmy Li, Alfred S. Lui, Kristen L. McCaleb, Isabel Nájera, Ryan C. Schoenfeld, Beihan Wang, April Wong,

Click Chemistry and Applications

The use of fragments with low binding affinity for their targets as starting points has received much attention recently. Screening of fragment libraries has been the most common method to find attractive starting points. Herein, we describe a unique, alternative approach to generating fragment leads. A binding model was developed and a set of guidelines were then selected to use this model to design fragments, enabling our discovery of a novel fragment with high LE.