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  Targeting multifunctional proteins by virtual screening: structurally diverse cytohesin inhibitors with differentiated biological functions

Stumpfe, D., Bill, A., Novak, N., Loch, G., Blockus, H., Geppert, H., et al. (2010). Targeting multifunctional proteins by virtual screening: structurally diverse cytohesin inhibitors with differentiated biological functions. ACS Chemical Biology, 5(9), 839-49. doi:10.1021/cb100171c.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-642F-A Version Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-6430-4
Genre: Journal Article

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 Creators:
Stumpfe, D., Author
Bill, A., Author
Novak, N., Author
Loch, G., Author
Blockus, H., Author
Geppert, H., Author
Becker, T., Author
Schmitz, A., Author
Hoch, M., Author
Kolanus, W., Author
Famulok, M.1, Author
Bajorath, J., Author
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1External Organizations, ou_persistent22              

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Free keywords: Animals Artificial Intelligence Cell Adhesion/drug effects Cell Line Drosophila/drug effects/metabolism Drosophila Proteins/antagonists & inhibitors/metabolism *Drug Design Guanine Nucleotide Exchange Factors/*antagonists & inhibitors/*metabolism Humans Insulin/metabolism Leukocytes/cytology/drug effects Signal Transduction/drug effects Small Molecule Libraries/*chemistry/*pharmacology
 Abstract: Virtual screening (VS) of chemical libraries formatted in silico provides an alternative to experimental high-throughput screening (HTS) for the identification of small molecule modulators of protein function. We have tailored a VS approach combining fingerprint similarity searching and support vector machine modeling toward the identification of small molecular probes for the study of cytohesins, a family of cytoplasmic regulator proteins with multiple cellular functions. A total of 40 new structurally diverse inhibitors were identified, and 26 of these compounds were more active than the primary VS template, a single known inhibitory chemotype, in at least one of three different assays (guanine nucleotide exchange, Drosophila insulin signaling, and human leukocyte cell adhesion). Moreover, these inhibitors displayed differential inhibitory profiles. Our findings demonstrate that, at least for the cytohesins, computational extrapolation from known active compounds was capable of identifying small molecular probes with highly diversified functional profiles.

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 Dates: 2010
 Publication Status: Issued
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 Identifiers: Other: 20614894
DOI: 10.1021/cb100171c
ISSN: 1554-8937 (Electronic)
ISSN: 1554-8929 (Linking)
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Title: ACS Chemical Biology
  Alternative Title : ACS Chem. Biol.
Source Genre: Journal
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Pages: - Volume / Issue: 5 (9) Sequence Number: - Start / End Page: 839 - 49 Identifier: -