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

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• 作者：Francisco X. Talamas ; Gloria Ao-Ieong ; Ken A. Brameld ; Elbert Chin ; Javier de Vicente ; James P. Dunn ; Manjiri Ghate ; Anthony M. Giannetti ; Seth F. Harris ; Sharada S. Labadie ; Vincent Leveque ; Jim Li ; Alfred S-T. Lui ; Kristen L. McCaleb ; Isabel N谩jera ; Ryan C. Schoenfeld ; Beihan Wang ; April Wong
• 刊名：Journal of Medicinal Chemistry
• 出版年：2013
• 出版时间：April 11, 2013
• 年：2013
• 卷：56
• 期：7
• 页码：3115-3119
• 全文大小：270K
• 年卷期：v.56,no.7(April 11, 2013)
• ISSN：1520-4804

文摘

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.