Full metadata record
DC Field | Value | Language |
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dc.contributor.author | Bushdid, C. | - |
dc.contributor.author | De March, C.A. | - |
dc.contributor.author | Fiorucci, S. | - |
dc.contributor.author | Matsunami, H. | - |
dc.contributor.author | Golebiowski, Jerome | - |
dc.date.accessioned | 2018-05-25T08:34:46Z | - |
dc.date.available | 2018-05-25T08:34:46Z | - |
dc.date.created | 2018-05-25 | - |
dc.date.issued | 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 | http://hdl.handle.net/20.500.11750/6418 | - |
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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