The DOI matches its Crossref record; 28 of the 28 references it cites were found in a registry or an index.
Defining Desirable Central Nervous System Drug Space through the Alignment of Molecular Properties, in Vitro ADME, and Safety Attributes
Open accessAbstract
As part of our effort to increase survival of drug candidates and to move our medicinal chemistry design to higher probability space for success in the Neuroscience therapeutic area, we embarked on a detailed study of the property space for a collection of central nervous system (CNS) molecules. We carried out a thorough analysis of properties for 119 marketed CNS drugs and a set of 108 Pfizer CNS candidates. In particular, we focused on understanding the relationships between physicochemical properties, in vitro ADME (absorption, distribution, metabolism, and elimination) attributes, primary pharmacology binding efficiencies, and in vitro safety data for these two sets of compounds. This scholarship provides guidance for the design of CNS molecules in a property space with increased probability of success and may lead to the identification of druglike candidates with favorable safety profiles that can successfully test hypotheses in the clinic.
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Cites
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Self-citationStructure−Brain Exposure Relationships
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Cited by
The role of ligand efficiency metrics in drug discovery
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Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates
Doak, B. C., Over, B., Giordanetto, F., & Kihlberg, J. (2014) · Chemistry & Biology · doi:10.1016/j.chembiol.2014.08.013 · Cited by 835
Central nervous system multiparameter optimization desirability: Application in drug discovery
Wager, T. T., Hou, X., Verhoest, P. R., & Villalobos, A. (2016) · ACS Chemical Neuroscience · doi:10.1021/acschemneuro.6b00029 · Cited by 653
Self-citationGhose, A. K., Herbertz, T., Hudkins, R. L., Dorsey, B. D., & Mallamo, J. P. (2012) · ACS Chemical Neuroscience · doi:10.1021/cn200100h · Cited by 447
Finding the sweet spot: the role of nature and nurture in medicinal chemistry
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Metadata
- Authors
- Wager, T. T., Chandrasekaran, R. Y., Hou, X., Troutman, M. D., Verhoest, P. R., Villalobos, A., & Will, Y.
- Venue
- ACS Chemical Neuroscience
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-03-25
- Volume
- 1
- Issue
- 6
- Pages
- 420-434
- ISSN
- 1948-7193 (ISSN-L)
- OpenAlex
- W2030215451
- Cited by
- 477
- References
- 28
- FWCI
- 31.73
- Type
- journal article
- Language
- en
- Open access
- green
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- The paper
- Wager, T. T., Chandrasekaran, R. Y., Hou, X., Troutman, M. D., Verhoest, P. R., Villalobos, A., & Will, Y. (2010). Defining Desirable Central Nervous System Drug Space through the Alignment of Molecular Properties, in Vitro ADME, and Safety Attributes. ACS Chemical Neuroscience. https://doi.org/10.1021/cn100007x
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
