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Halogen bond: its role beyond drug-target binding affinity for drug discovery and development.

Halogen bond has attracted a great deal of attention in the past years for hit-to-lead-to-candidate optimization aiming at improving drug-target binding affinity. In general, heavy organohalogens (i.e., organochlorines, organobromines, and organoiodines) are capable of forming halogen bonds while or... Full description

Journal Title: Journal of chemical information and modeling January 27, 2014, Vol.54(1), pp.69-78
Main Author: Xu, Zhijian
Other Authors: Yang, Zhuo , Liu, Yingtao , Lu, Yunxiang , Chen, Kaixian , Zhu, Weiliang
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: E-ISSN: 1549-960X ; DOI: 10.1021/ci400539q
Link: http://search.proquest.com/docview/1500688479/?pq-origsite=primo
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recordid: proquest1500688479
title: Halogen bond: its role beyond drug-target binding affinity for drug discovery and development.
format: Article
creator:
  • Xu, Zhijian
  • Yang, Zhuo
  • Liu, Yingtao
  • Lu, Yunxiang
  • Chen, Kaixian
  • Zhu, Weiliang
subjects:
  • Binding Sites–Methods
  • Computational Biology–Statistics & Numerical Data
  • Databases, Chemical–Chemistry
  • Databases, Pharmaceutical–Chemistry
  • Databases, Protein–Chemistry
  • Drug Discovery–Chemistry
  • Halogens–Chemistry
  • Models, Molecular–Chemistry
  • Molecular Dynamics Simulation–Chemistry
  • Molecular Structure–Chemistry
  • Quantum Theory–Chemistry
  • Halogens
ispartof: Journal of chemical information and modeling, January 27, 2014, Vol.54(1), pp.69-78
description: Halogen bond has attracted a great deal of attention in the past years for hit-to-lead-to-candidate optimization aiming at improving drug-target binding affinity. In general, heavy organohalogens (i.e., organochlorines, organobromines, and organoiodines) are capable of forming halogen bonds while organofluorines are not. In order to explore the possible roles that halogen bonds could play beyond improving binding affinity, we performed a detailed database survey and quantum chemistry calculation with close attention paid to (1) the change of the ratio of heavy organohalogens to organofluorines along the drug discovery and development process and (2) the halogen bonds between organohalogens and nonbiopolymers or nontarget biopolymers. Our database survey revealed that (1) an obviously increasing trend of the ratio of heavy organohalogens to organofluorines was observed along the drug discovery and development process, illustrating that more organofluorines are worn and eliminated than heavy...
language: eng
source:
identifier: E-ISSN: 1549-960X ; DOI: 10.1021/ci400539q
fulltext: fulltext
issn:
  • 1549960X
  • 1549-960X
url: Link


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titleHalogen bond: its role beyond drug-target binding affinity for drug discovery and development.
creatorXu, Zhijian ; Yang, Zhuo ; Liu, Yingtao ; Lu, Yunxiang ; Chen, Kaixian ; Zhu, Weiliang
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identifierE-ISSN: 1549-960X ; DOI: 10.1021/ci400539q
subjectBinding Sites–Methods ; Computational Biology–Statistics & Numerical Data ; Databases, Chemical–Chemistry ; Databases, Pharmaceutical–Chemistry ; Databases, Protein–Chemistry ; Drug Discovery–Chemistry ; Halogens–Chemistry ; Models, Molecular–Chemistry ; Molecular Dynamics Simulation–Chemistry ; Molecular Structure–Chemistry ; Quantum Theory–Chemistry ; Halogens
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descriptionHalogen bond has attracted a great deal of attention in the past years for hit-to-lead-to-candidate optimization aiming at improving drug-target binding affinity. In general, heavy organohalogens (i.e., organochlorines, organobromines, and organoiodines) are capable of forming halogen bonds while organofluorines are not. In order to explore the possible roles that halogen bonds could play beyond improving binding affinity, we performed a detailed database survey and quantum chemistry calculation with close attention paid to (1) the change of the ratio of heavy organohalogens to organofluorines along the drug discovery and development process and (2) the halogen bonds between organohalogens and nonbiopolymers or nontarget biopolymers. Our database survey revealed that (1) an obviously increasing trend of the ratio of heavy organohalogens to organofluorines was observed along the drug discovery and development process, illustrating that more organofluorines are worn and eliminated than heavy...
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