Investigation of S···O Chalcogen-Bond Interaction: A Combined Protein Data Bank Survey and Theoretical Calculations
Sulfur-containing heterocycles such as thiophene, thiazole, and thiadiazole frequently appear in biologically active molecules, although the intrinsic nature of their S···O chalcogen-bonding (ChB) interactions in protein–ligand complexes is yet to be completely understood. In this work, a comprehensive survey of the...