Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design

[Image: see text] Halogen bonds are highly important in medicinal chemistry as halogenation of drugs, generally, improves both selectivity and efficacy toward protein active sites. However, accurate modeling of halogen bond interactions remains a challenge, since a thorough theoretical investigation...

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Bibliografiske detaljer
Udgivet i:J Chem Inf Model
Main Authors: Margiotta, Enrico, van der Lubbe, Stephanie C. C., de Azevedo Santos, Lucas, Paragi, Gabor, Moro, Stefano, Bickelhaupt, F. Matthias, Fonseca Guerra, Célia
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2020
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7093837/
https://ncbi.nlm.nih.gov/pubmed/32003997
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b00946
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