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An Analysis of the Binding Efficiencies of Drugs and Their Leads in Successful Drug Discovery Programs
Abstract
In order to investigate the evolution of binding efficiency in successful drug discovery programs, a data set of 60 lead/drug pairs with known binding affinities has been compiled and analyzed. Low-end thresholds for the binding efficiencies of viable leads and drugs have been derived. On average, the drugs in the set are significantly larger and more potent but have similar lipophilicity relative to their originating leads, suggesting that the ability to maintain low levels of lipophilicity while increasing molecular weight is one of the keys to a successful drug discovery program. A number of examples demonstrate that large increases in binding efficiency from leads to more elaborate drugs sharing the same scaffold can be achieved. The importance of dissecting a lead structure to identify the most efficient fragments and the option of sacrificing binding efficiency to optimize other properties are discussed, and relevant examples are highlighted.
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Cited by
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Macarron, R., Banks, M. N., Bojanic, D., Burns, D. J., Cirovic, D. A., Garyantes, T., Green, D. V. S., Hertzberg, R. P., Janzen, W. P., Paslay, J. W., et al. (2011) · Nature Reviews Drug Discovery · doi:10.1038/nrd3368 · Cited by 1,364
The role of ligand efficiency metrics in drug discovery
Hopkins, A. L., Keserü, G. M., Leeson, P. D., Rees, D. C., & Reynolds, C. H. (2014) · Nature Reviews Drug Discovery · doi:10.1038/nrd4163 · Cited by 1,181
Probing the links between in vitro potency, ADMET and physicochemical parameters
Gleeson, M. P., Hersey, A., Montanari, D., & Overington, J. (2011) · Nature Reviews Drug Discovery · doi:10.1038/nrd3367 · Cited by 503
The significance of acid/base properties in drug discovery
Manallack, D. T., Prankerd, R. J., Yuriev, E., Oprea, T. I., & Chalmers, D. K. (2013) · Chem. Soc. Rev. · doi:10.1039/c2cs35348b · Cited by 329
Ursu, O., Rayan, A., Goldblum, A., & Oprea, T. I. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.52 · Cited by 276
Metadata
- Authors
- Perola, E.
- Venue
- Journal of Medicinal Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-04-08
- Volume
- 53
- Issue
- 7
- Pages
- 2986-2997
- ISSN
- 0022-2623 (ISSN-L)
- 1520-4804
- OpenAlex
- W1969073798
- Cited by
- 188
- References
- 0
- FWCI
- 26.55
- Type
- journal article
- Language
- en
- Open access
- closed
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- Perola, E. (2010). An Analysis of the Binding Efficiencies of Drugs and Their Leads in Successful Drug Discovery Programs. Journal of Medicinal Chemistry. https://doi.org/10.1021/jm100118x
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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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