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DC Field Value Language Bushdid, C. - De March, C.A. - Fiorucci, S. - Matsunami, H. - Golebiowski, Jerome - 2018-05-25T08:34:46Z - 2018-05-25T08:34:46Z - 2018-05-25 - 2018-05 -
dc.identifier.citation Journal of Physical Chemistry Letters, v.9, no.9, pp.2235 - 2240 -
dc.identifier.issn 1948-7185 -
dc.identifier.uri -
dc.description.abstract Predicting the activity of chemicals for a given odorant receptor is a longstanding challenge. Here the activity of 258 chemicals on the human G-protein-coupled odorant receptor (OR)51E1, also known as prostate-specific G-protein-coupled receptor 2 (PSGR2), was virtually screened by machine learning using 4884 chemical descriptors as input. A systematic control by functional in vitro assays revealed that a support vector machine algorithm accurately predicted the activity of a screened library. It allowed us to identify two novel agonists in vitro for OR51E1. The transferability of the protocol was assessed on OR1A1, OR2W1, and MOR256-3 odorant receptors, and, in each case, novel agonists were identified with a hit rate of 39-50%. We further show how ligands' efficacy is encoded into residues within OR51E1 cavity using a molecular modeling protocol. Our approach allows widening the chemical spaces associated with odorant receptors. This machine-learning protocol based on chemical features thus represents an efficient tool for screening ligands for G-protein-coupled odorant receptors that modulate non-olfactory functions or, upon combinatorial activation, give rise to our sense of smell. © 2018 American Chemical Society. -
dc.language English -
dc.publisher American Chemical Society -
dc.title Agonists of G-Protein-Coupled Odorant Receptors Are Predicted from Chemical Features -
dc.type Article -
dc.identifier.doi 10.1021/acs.jpclett.8b00633 -
dc.identifier.wosid 000431724400021 -
dc.identifier.scopusid 2-s2.0-85046546598 -
dc.type.local Article(Overseas) -
dc.type.rims ART -
dc.description.journalClass 1 -
dc.citation.publicationname Journal of Physical Chemistry Letters -
dc.contributor.nonIdAuthor Bushdid, C. -
dc.contributor.nonIdAuthor De March, C.A. -
dc.contributor.nonIdAuthor Fiorucci, S. -
dc.contributor.nonIdAuthor Matsunami, H. -
dc.contributor.nonIdAuthor Golebiowski, Jerome -
dc.identifier.citationVolume 9 -
dc.identifier.citationNumber 9 -
dc.identifier.citationStartPage 2235 -
dc.identifier.citationEndPage 2240 -
dc.identifier.citationTitle Journal of Physical Chemistry Letters -
dc.type.journalArticle Article -
dc.description.isOpenAccess N -
dc.subject.keywordPlus OLFACTORY RECEPTORS -
dc.subject.keywordPlus HUMANS -
dc.contributor.affiliatedAuthor Bushdid, C. -
dc.contributor.affiliatedAuthor De March, C.A. -
dc.contributor.affiliatedAuthor Fiorucci, S. -
dc.contributor.affiliatedAuthor Matsunami, H. -
dc.contributor.affiliatedAuthor Golebiowski, Jerome -
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