Large-Scale Crystallographic Fragment Screening Expedites Compound Optimization and Identifies Putative Protein-Protein Interaction Sites.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of medicinal chemistry"
DOI: 10.1021/acs.jmedchem.2c01165
Abstract: The identification of starting points for compound development is one of the key steps in early-stage drug discovery. Information-rich techniques such as crystallographic fragment screening can potentially increase the efficiency of this step by providing… read more here.
Keywords: protein protein; interaction sites; fragment screening; crystallographic fragment ... See more keywords
Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Medicinal Chemistry"
DOI: 10.1021/acs.jmedchem.2c01681
Abstract: X-ray crystallographic fragment screening (XCFS) uses fragment-sized molecules (∼60 – 300 Da) to access binding sites on proteins that may be inaccessible to larger drug-like molecules (>300 Da). Previous studies from our lab and others… read more here.
Keywords: sites proteins; fragment; fragment screening; halo library ... See more keywords
Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase
Sign Up to like & getrecommendations! Published in 2021 at "Nature Communications"
DOI: 10.1038/s41467-021-25166-6
Abstract: There is currently a lack of effective drugs to treat people infected with SARS-CoV-2, the cause of the global COVID-19 pandemic. The SARS-CoV-2 Non-structural protein 13 (NSP13) has been identified as a target for anti-virals… read more here.
Keywords: mechanism; cov nsp13; helicase; sars cov ... See more keywords