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FTMap Used to Draw Insight into How Proteins Bind Macrocycles

In an article published online today in Nature Chemical Biology, computational solvent mapping was used to provide insight into how proteins bind macrocycles. The arrangement of hot spots in proteins targeted by conventional drugs were compared to those drugged by macrocycles. This analysis showed that while the binding sites of large macrocycles have a similar number of hot spots as those of conventionally druggable proteins, these hot spots were spaced further apart. Additionally, macrocycles used more of the hot spots within the binding site, despite there being similar number of hot spots present.

Read “How Proteins Bind Macrocycles”

Read “Drug discovery: Tools and rules for macrocycles”