Literature DB >> 23509929

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

Francisco X Talamas1, 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 Nájera, Ryan C Schoenfeld, Beihan Wang, April Wong.   

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.

Mesh：

Year:  2013        PMID： 23509929     DOI： 10.1021/jm4002605

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


  7 in total

1.  Customizable de novo design strategies for DOCK: Application to HIVgp41 and other therapeutic targets.

Authors:  William J Allen; Brian C Fochtman; Trent E Balius; Robert C Rizzo
Journal:  J Comput Chem       Date:  2017-09-22       Impact factor: 3.376

Review 2.  High-Throughput Screening by Nuclear Magnetic Resonance (HTS by NMR) for the Identification of PPIs Antagonists.

Authors:  Bainan Wu; Elisa Barile; Surya K De; Jun Wei; Angela Purves; Maurizio Pellecchia
Journal:  Curr Top Med Chem       Date:  2015       Impact factor: 3.295

3.  A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline.

Authors:  Xin Chen; Shanshan Qin; Shuai Chen; Jinlong Li; Lixin Li; Zhongling Wang; Quan Wang; Jianping Lin; Cheng Yang; Wenqing Shui
Journal:  Sci Rep       Date:  2015-02-10       Impact factor: 4.379

4.  Substrate deconstruction and the nonadditivity of enzyme recognition.

Authors:  Sarah Barelier; Jennifer A Cummings; Alissa M Rauwerdink; Daniel S Hitchcock; Jeremiah D Farelli; Steven C Almo; Frank M Raushel; Karen N Allen; Brian K Shoichet
Journal:  J Am Chem Soc       Date:  2014-05-12       Impact factor: 15.419

Review 5.  NMR-based approaches for the identification and optimization of inhibitors of protein-protein interactions.

Authors:  Elisa Barile; Maurizio Pellecchia
Journal:  Chem Rev       Date:  2014-04-08       Impact factor: 60.622

6.  Discovery of a novel series of potent non-nucleoside inhibitors of hepatitis C virus NS5B.

Authors:  Ryan C Schoenfeld; David L Bourdet; Ken A Brameld; Elbert Chin; Javier de Vicente; Amy Fung; Seth F Harris; Eun K Lee; Sophie Le Pogam; Vincent Leveque; Jim Li; Alfred S-T Lui; Isabel Najera; Sonal Rajyaguru; Michael Sangi; Sandra Steiner; Francisco X Talamas; Joshua P Taygerly; Junping Zhao
Journal:  J Med Chem       Date:  2013-10-10       Impact factor: 7.446

7.  Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.

Authors:  Francisco X Talamas; Sarah C Abbot; Shalini Anand; Ken A Brameld; David S Carter; Jun Chen; Dana Davis; Javier de Vicente; Amy D Fung; Leyi Gong; Seth F Harris; Petra Inbar; Sharada S Labadie; Eun K Lee; Remy Lemoine; Sophie Le Pogam; Vincent Leveque; Jim Li; Joel McIntosh; Isabel Nájera; Jaehyeon Park; Aruna Railkar; Sonal Rajyaguru; Michael Sangi; Ryan C Schoenfeld; Leanna R Staben; Yunchou Tan; Joshua P Taygerly; Armando G Villaseñor; Paul E Weller
Journal:  J Med Chem       Date:  2013-11-06       Impact factor: 7.446
  7 in total

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