From machine learning to natural product derivatives that selectively activate transcription factor PPARgamma

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dc.contributor.authorRupp, Matthias
dc.contributor.authorSchroeter, Timon
dc.contributor.authorSteri, Ramona
dc.contributor.authorZettl, Heiko
dc.contributor.authorProschak, Ewgenij
dc.contributor.authorHansen, Katja
dc.contributor.authorRau, Oliver
dc.contributor.authorSchwarz, Oliver
dc.contributor.authorMüller-Kuhrt, Lutz
dc.contributor.authorSchneider, Gisbert
dc.date.accessioned2021-03-19T08:27:25Z
dc.date.available2021-03-19T08:27:25Z
dc.date.issued2010-02-01eng
dc.description.abstractAdvanced kernel‐based machine learning methods enable the identification of innovative bioactive compounds with minimal experimental effort. Comparative virtual screening revealed that nonlinear models of the underlying structure–activity relationship are necessary for successful compound picking. In a proof‐of‐concept study a novel truxillic acid derivative was found to selectively activate transcription factor PPARγ.eng
dc.description.versionpublishedeng
dc.identifier.doi10.1002/cmdc.200900469eng
dc.identifier.pmid20043315eng
dc.identifier.urihttps://kops.uni-konstanz.de/handle/123456789/53197
dc.language.isoengeng
dc.rightsterms-of-use
dc.rights.urihttps://rightsstatements.org/page/InC/1.0/
dc.subjectdrug design, machine learning, natural products, NMR, virtual screeningeng
dc.subject.ddc004eng
dc.titleFrom machine learning to natural product derivatives that selectively activate transcription factor PPARgammaeng
dc.typeJOURNAL_ARTICLEeng
dspace.entity.typePublication
kops.citation.bibtex
@article{Rupp2010-02-01machi-53197,
  year={2010},
  doi={10.1002/cmdc.200900469},
  title={From machine learning to natural product derivatives that selectively activate transcription factor PPARgamma},
  number={2},
  volume={5},
  issn={0960-894X},
  journal={ChemMedChem},
  pages={191--194},
  author={Rupp, Matthias and Schroeter, Timon and Steri, Ramona and Zettl, Heiko and Proschak, Ewgenij and Hansen, Katja and Rau, Oliver and Schwarz, Oliver and Müller-Kuhrt, Lutz and Schneider, Gisbert}
}
kops.citation.iso690RUPP, Matthias, Timon SCHROETER, Ramona STERI, Heiko ZETTL, Ewgenij PROSCHAK, Katja HANSEN, Oliver RAU, Oliver SCHWARZ, Lutz MÜLLER-KUHRT, Gisbert SCHNEIDER, 2010. From machine learning to natural product derivatives that selectively activate transcription factor PPARgamma. In: ChemMedChem. Wiley. 2010, 5(2), pp. 191-194. ISSN 0960-894X. eISSN 1860-7187. Available under: doi: 10.1002/cmdc.200900469deu
kops.citation.iso690RUPP, Matthias, Timon SCHROETER, Ramona STERI, Heiko ZETTL, Ewgenij PROSCHAK, Katja HANSEN, Oliver RAU, Oliver SCHWARZ, Lutz MÜLLER-KUHRT, Gisbert SCHNEIDER, 2010. From machine learning to natural product derivatives that selectively activate transcription factor PPARgamma. In: ChemMedChem. Wiley. 2010, 5(2), pp. 191-194. ISSN 0960-894X. eISSN 1860-7187. Available under: doi: 10.1002/cmdc.200900469eng
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