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Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
Open accessAbstract
Halogen bonding has been known in material science for decades, but until recently, halogen bonds in protein-ligand interactions were largely the result of serendipitous discovery rather than rational design. In this Perspective, we provide insights into the phenomenon of halogen bonding, with special focus on its role in drug discovery. We summarize the theoretical background defining its strength and directionality, provide a systematic analysis of its occurrence and interaction geometries in protein-ligand complexes, and give recent examples where halogen bonding has been successfully harnessed for lead identification and optimization. In light of these data, we discuss the potential and limitations of exploiting halogen bonds for molecular recognition and rational drug design.
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Cites
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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
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Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
The influence of drug-like concepts on decision-making in medicinal chemistry
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A model binding site for testing scoring functions in molecular docking.
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Cited by
A Survey of the Role of Noncovalent Sulfur Interactions in Drug Design
Beno, B. R., Yeung, K.-S., Bartberger, M. D., Pennington, L. D., & Meanwell, N. A. (2015) · Journal of Medicinal Chemistry · doi:10.1021/jm501853m · Cited by 772
Ertl, P., Altmann, E., & McKenna, J. M. (2020) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.0c00754 · Cited by 429
Next generation 3D pharmacophore modeling
Schaller, D., Šribar, D., Noonan, T., Deng, L., Nguyen, T. N., Pach, S., Machalz, D., Bermudez, M., & Wolber, G. (2020) · WIREs Computational Molecular Science · doi:10.1002/wcms.1468 · Cited by 269
Bauer, M. R., Ibrahim, T. M., Vogel, S. M., & Boeckler, F. M. (2013) · Journal of Chemical Information and Modeling · doi:10.1021/ci400115b · Cited by 200
Self-citationComputational tools to model halogen bonds in medicinal chemistry.
Ford, M. C., & Ho, P. S. (2016) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.5b00997 · Cited by 143
Metadata
- Authors
- Wilcken, R., Zimmermann, M. O., Lange, A., Joerger, A. C., & Boeckler, F. M.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2013-01-03
- Volume
- 56
- Issue
- 4
- Pages
- 1363-1388
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W1982346259
- Cited by
- 1,331
- References
- 6
- FWCI
- 44.98
- Type
- journal article
- Language
- en
- Open access
- hybrid
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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