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De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
Talamas, Francisco X; Ao-Ieong, Gloria; Brameld, Ken A; Chin, Elbert; de Vicente, Javier; Dunn, James P; Ghate, Manjiri; Giannetti, Anthony M; Harris, Seth F; Labadie, Sharada S; Leveque, Vincent; Li, Jim; Lui, Alfred S-T; McCaleb, Kristen L; Nájera, Isabel; Schoenfeld, Ryan C; Wang, Beihan; Wong, April.
Afiliação
  • Talamas FX; Hoffmann-La Roche Inc, Pharma Research & Early Development, 340 Kingsland Street, Nutley, New Jersey 07110, United States. franciscotalamas@gmail.com
J Med Chem ; 56(7): 3115-9, 2013 Apr 11.
Article em En | MEDLINE | ID: mdl-23509929
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.
Assuntos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Química Farmacêutica Idioma: En Ano de publicação: 2013 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Química Farmacêutica Idioma: En Ano de publicação: 2013 Tipo de documento: Article