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J Med Chem. 2013 Apr 11;56(7):3115-9. doi: 10.1021/jm4002605. Epub 2013 Mar 29.

De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.

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1
Hoffmann-La Roche Inc, Pharma Research & Early Development, 340 Kingsland Street, Nutley, New Jersey 07110, United States. franciscotalamas@gmail.com

Abstract

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.

PMID:
23509929
DOI:
10.1021/jm4002605
[Indexed for MEDLINE]
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