Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography
Author:
Affiliation:
1. D. E. Shaw Research, New York, New York 10036, United States
2. Department of Biochemistry and Molecular Biophysics, Columbia University, New York, New York 10032, United States
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00236
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1. Fragment-based Drug Discovery Lessons and Outlook
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4. Using Ligand-Mapping Simulations to Design a Ligand Selectively Targeting a Cryptic Surface Pocket of Polo-Like Kinase 1
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