Se⋅⋅⋅O/S and S⋅⋅⋅O Chalcogen Bonds in Small Molecules and Proteins: A Combined CSD and PDB Study
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DOI: 10.1002/cbic.202100498
Abstract: The importance of selenium‐centered noncovalent chalcogen bonds represented as Se⋅⋅⋅A (A=O/S) has been explored for short directional contacts in small molecules and proteins. In addition, S⋅⋅⋅O centered contacts have been analyzed. Computational analyses involving the… read more here.
Keywords: pdb; molecules proteins; chalcogen bonds; small molecules ... See more keywords
Predicting the Binding of Small Molecules to Proteins through Invariant Representation of the Molecular Structure
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DOI: 10.1021/acs.jcim.4c00752
Abstract: We present a computational scheme for predicting the ligands that bind to a pocket of a known structure. It is based on the generation of a general abstract representation of the molecules, which is invariant… read more here.
Keywords: molecules proteins; structure; representation; binding small ... See more keywords