dc.date.accessioned | 2021-09-08T15:05:31Z | |
dc.date.available | 2021-09-08T15:05:31Z | |
dc.date.created | 2021-08-16T15:51:11Z | |
dc.date.issued | 2021 | |
dc.identifier.citation | Namasivayam, Vigneshwaran Silbermann, Katja Wiese, Michael Pahnke, Jens Stefan, Sven Marcel . C@PA: Computer-Aided Pattern Analysis to Predict Multitarget ABC Transporter Inhibitors. Journal of Medicinal Chemistry. 2021, 64(6), 3350-3366 | |
dc.identifier.uri | http://hdl.handle.net/10852/87903 | |
dc.description.abstract | Based on literature reports of the last two decades, a computer-aided pattern analysis (C@PA) was implemented for the discovery of novel multitarget ABCB1 (P-gp), ABCC1 (MRP1), and ABCG2 (BCRP) inhibitors. C@PA included basic scaffold identification, substructure search and statistical distribution, as well as novel scaffold extraction to screen a large virtual compound library. Over 45,000 putative and novel broad-spectrum ABC transporter inhibitors were identified, from which 23 were purchased for biological evaluation. Our investigations revealed five novel lead molecules as triple ABCB1, ABCC1, and ABCG2 inhibitors. C@PA is the very first successful computational approach for the discovery of promiscuous ABC transporter inhibitors. | |
dc.language | EN | |
dc.rights | Attribution 4.0 International | |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.title | C@PA: Computer-Aided Pattern Analysis to Predict Multitarget ABC Transporter Inhibitors | |
dc.type | Journal article | |
dc.creator.author | Namasivayam, Vigneshwaran | |
dc.creator.author | Silbermann, Katja | |
dc.creator.author | Wiese, Michael | |
dc.creator.author | Pahnke, Jens | |
dc.creator.author | Stefan, Sven Marcel | |
cristin.unitcode | 185,53,18,13 | |
cristin.unitname | Avdeling for patologi | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 2 | |
dc.identifier.cristin | 1926420 | |
dc.identifier.bibliographiccitation | info:ofi/fmt:kev:mtx:ctx&ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal of Medicinal Chemistry&rft.volume=64&rft.spage=3350&rft.date=2021 | |
dc.identifier.jtitle | Journal of Medicinal Chemistry | |
dc.identifier.volume | 64 | |
dc.identifier.issue | 6 | |
dc.identifier.startpage | 3350 | |
dc.identifier.endpage | 3366 | |
dc.identifier.doi | https://doi.org/10.1021/acs.jmedchem.0c02199 | |
dc.identifier.urn | URN:NBN:no-90447 | |
dc.type.document | Tidsskriftartikkel | |
dc.type.peerreviewed | Peer reviewed | |
dc.source.issn | 0022-2623 | |
dc.identifier.fulltext | Fulltext https://www.duo.uio.no/bitstream/handle/10852/87903/1/Postnr%2B1926420_J%2BMed%2BChem_Pahnke_acs.jmedchem.0c02199.pdf | |
dc.type.version | PublishedVersion | |
dc.relation.project | NFR/251290 | |
dc.relation.project | EC/H2020/643417 | |
dc.relation.project | NFR/260786 | |
dc.relation.project | NFR/295910 | |