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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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Datensatz-Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-642F-A Versions-Permalink: https://hdl.handle.net/11858/00-001M-0000-0028-6430-4
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Stumpfe-2010-Targeting multifunct.pdf (beliebiger Volltext), 531KB
 
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http://www.ncbi.nlm.nih.gov/pubmed/20614894 (beliebiger Volltext)
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http://pubs.acs.org/doi/pdfplus/10.1021/cb100171c (beliebiger Volltext)
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 Urheber:
Stumpfe, D., Autor
Bill, A., Autor
Novak, N., Autor
Loch, G., Autor
Blockus, H., Autor
Geppert, H., Autor
Becker, T., Autor
Schmitz, A., Autor
Hoch, M., Autor
Kolanus, W., Autor
Famulok, M.1, Autor
Bajorath, J., Autor
Affiliations:
1External Organizations, ou_persistent22              

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Schlagwörter: 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
 Zusammenfassung: 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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 Datum: 2010
 Publikationsstatus: Erschienen
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 Identifikatoren: Anderer: 20614894
DOI: 10.1021/cb100171c
ISSN: 1554-8937 (Electronic)
ISSN: 1554-8929 (Linking)
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Titel: ACS Chemical Biology
  Alternativer Titel : ACS Chem. Biol.
Genre der Quelle: Zeitschrift
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Seiten: - Band / Heft: 5 (9) Artikelnummer: - Start- / Endseite: 839 - 49 Identifikator: -