Targeting Protein Pockets with Halogen Bonds: The Role of the Halogen Environment
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DOI: 10.1021/acs.jcim.2c00475
Abstract: Protein pockets that form a halogen bond (X-bond) with a halogenated ligand molecule simultaneously form other (mainly hydrophobic) interactions with the halogen atom that can be considered as its "X-bond environment" (XBenv). Most studies in… read more here.
Keywords: environment; targeting protein; pockets halogen; protein pockets ... See more keywords
Estimating the Similarity between Protein Pockets
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DOI: 10.3390/ijms232012462
Abstract: With the exponential increase in publicly available protein structures, the comparison of protein binding sites naturally emerged as a scientific topic to explain observations or generate hypotheses for ligand design, notably to predict ligand selectivity… read more here.
Keywords: similarity; chemistry; estimating similarity; protein pockets ... See more keywords