{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T10:47:39Z","timestamp":1791802059126,"version":"4.3.4"},"reference-count":46,"publisher":"Royal Society of Chemistry (RSC)","license":[{"start":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T00:00:00Z","timestamp":1791158400000},"content-version":"vor","delay-in-days":277,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"funder":[{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["2P20GM103432"],"award-info":[{"award-number":["2P20GM103432"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Digital Discovery"],"abstract":"<jats:p>Pooled functional QSAR models attain strong scores by silently predicting binding affinity; stratifying public bioactivity data by pharmacological mechanism and assay readout produces endpoints whose predictions support a defensible, testable claim.<\/jats:p>","DOI":"10.1039\/d6dd00392c","type":"journal-article","created":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T16:03:17Z","timestamp":1791216197000},"update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Pharmacological stratification of public bioactivity databases: a reusable, OECD-anchored curation and benchmarking framework demonstrated for opioid receptors"],"prefix":"10.1039","author":[{"given":"Manal A.","family":"Nael","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta 31527, Egypt"},{"name":"Division of Pharmaceutical Sciences, School of Pharmacy, University of Wyoming, 1000 E. University Ave., Laramie, WY 82071, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Laxman M.","family":"Alakonda","sequence":"additional","affiliation":[{"name":"Division of Pharmaceutical Sciences, School of Pharmacy, University of Wyoming, 1000 E. University Ave., Laramie, WY 82071, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-0835-7230","authenticated-orcid":false,"given":"Abhik","family":"Ghosh","sequence":"additional","affiliation":[{"name":"Center for Substance Abuse Research, Department of Neural Sciences, Lewis Katz School of Medicine at Temple University, Philadelphia, PA 19140, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sara Jane","family":"Ward","sequence":"additional","affiliation":[{"name":"Center for Substance Abuse Research, Department of Neural Sciences, Lewis Katz School of Medicine at Temple University, Philadelphia, PA 19140, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lee-Yuan","family":"Liu Chen","sequence":"additional","affiliation":[{"name":"Center for Substance Abuse Research, Department of Neural Sciences, Lewis Katz School of Medicine at Temple University, Philadelphia, PA 19140, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anjali M.","family":"Rajadhyaksha","sequence":"additional","affiliation":[{"name":"Center for Substance Abuse Research, Department of Neural Sciences, Lewis Katz School of Medicine at Temple University, Philadelphia, PA 19140, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Magid","family":"Abou-Gharbia","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences, Temple University School of Pharmacy, Philadelphia, PA 19140, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2394-021X","authenticated-orcid":false,"given":"Khaled M.","family":"Elokely","sequence":"additional","affiliation":[{"name":"Division of Pharmaceutical Sciences, School of Pharmacy, University of Wyoming, 1000 E. University Ave., Laramie, WY 82071, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"issue":"D1","key":"D6DD00392C\/cit1\/1","doi-asserted-by":"crossref","first-page":"D1180","DOI":"10.1093\/nar\/gkad1004","volume":"52","author":"Zdrazil","year":"2024","journal-title":"Nucleic Acids Res."},{"issue":"D1","key":"D6DD00392C\/cit2\/1","doi-asserted-by":"crossref","first-page":"D1373","DOI":"10.1093\/nar\/gkac956","volume":"51","author":"Kim","year":"2023","journal-title":"Nucleic Acids Res."},{"issue":"2","key":"D6DD00392C\/cit3\/1","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1039\/C7SC02664A","volume":"9","author":"Wu","year":"2018","journal-title":"Chem. Sci."},{"issue":"24","key":"D6DD00392C\/cit4\/1","doi-asserted-by":"crossref","first-page":"5441","DOI":"10.1039\/C8SC00148K","volume":"9","author":"Mayr","year":"2018","journal-title":"Chem. Sci."},{"issue":"1","key":"D6DD00392C\/cit5\/1","doi-asserted-by":"crossref","first-page":"127","DOI":"10.1038\/s42004-024-01204-4","volume":"7","author":"Tian","year":"2024","journal-title":"Commun. Chem."},{"issue":"9","key":"D6DD00392C\/cit6\/1","doi-asserted-by":"crossref","first-page":"885","DOI":"10.1007\/s10822-015-9860-5","volume":"29","author":"Papadatos","year":"2015","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"6\u20137","key":"D6DD00392C\/cit7\/1","doi-asserted-by":"crossref","first-page":"476","DOI":"10.1002\/minf.201000061","volume":"29","author":"Tropsha","year":"2010","journal-title":"Mol. Inf."},{"issue":"5","key":"D6DD00392C\/cit8\/1","doi-asserted-by":"crossref","first-page":"1279","DOI":"10.1007\/s00204-022-03252-y","volume":"96","author":"De","year":"2022","journal-title":"Arch. Toxicol."},{"issue":"11\u201312","key":"D6DD00392C\/cit9\/1","doi-asserted-by":"crossref","first-page":"898","DOI":"10.1002\/minf.201300051","volume":"32","author":"Kalliokoski","year":"2013","journal-title":"Mol. Inf."},{"issue":"1","key":"D6DD00392C\/cit10\/1","doi-asserted-by":"crossref","first-page":"24","DOI":"10.1186\/s13321-026-01165-x","volume":"18","author":"Smit","year":"2026","journal-title":"J. Cheminf."},{"issue":"9","key":"D6DD00392C\/cit11\/1","doi-asserted-by":"crossref","first-page":"661","DOI":"10.1038\/nrd3503","volume":"10","author":"Orchard","year":"2011","journal-title":"Nat. Rev. Drug Discovery"},{"issue":"7","key":"D6DD00392C\/cit12\/1","doi-asserted-by":"crossref","first-page":"717","DOI":"10.1007\/s10822-019-00274-0","volume":"34","author":"Robinson","year":"2020","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"13","key":"D6DD00392C\/cit13\/1","doi-asserted-by":"crossref","first-page":"7013","DOI":"10.1021\/acs.jcim.5c00603","volume":"65","author":"Schoenmaker","year":"2025","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"D6DD00392C\/cit14\/1","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1186\/1471-2105-12-257","volume":"12","author":"Visser","year":"2011","journal-title":"BMC Bioinf."},{"issue":"5","key":"D6DD00392C\/cit15\/1","doi-asserted-by":"crossref","first-page":"1560","DOI":"10.1021\/acs.jcim.4c00049","volume":"64","author":"Landrum","year":"2024","journal-title":"J. Chem. Inf. Model."},{"issue":"4","key":"D6DD00392C\/cit16\/1","doi-asserted-by":"crossref","first-page":"e61007","DOI":"10.1371\/journal.pone.0061007","volume":"8","author":"Kalliokoski","year":"2013","journal-title":"PLoS One"},{"issue":"10","key":"D6DD00392C\/cit17\/1","doi-asserted-by":"crossref","first-page":"2499","DOI":"10.1021\/ci400099q","volume":"53","author":"Tiikkainen","year":"2013","journal-title":"J. Chem. Inf. Model."},{"issue":"11","key":"D6DD00392C\/cit18\/1","doi-asserted-by":"crossref","first-page":"5165","DOI":"10.1021\/jm300131x","volume":"55","author":"Kramer","year":"2012","journal-title":"J. Med. Chem."},{"issue":"1","key":"D6DD00392C\/cit19\/1","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1186\/s13321-022-00672-x","volume":"15","author":"B\u00e9quignon","year":"2023","journal-title":"J. Cheminf."},{"issue":"1","key":"D6DD00392C\/cit20\/1","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1186\/s13321-024-00814-3","volume":"16","author":"Mansouri","year":"2024","journal-title":"J. Cheminf."},{"issue":"6","key":"D6DD00392C\/cit21\/1","doi-asserted-by":"crossref","first-page":"828","DOI":"10.1039\/D1MD00041A","volume":"12","author":"De Neve","year":"2021","journal-title":"RSC Med. Chem."},{"key":"D6DD00392C\/cit22\/1","doi-asserted-by":"crossref","first-page":"172947","DOI":"10.1016\/j.ejphar.2020.172947","volume":"872","author":"Kuo","year":"2020","journal-title":"Eur. J. Pharmacol."},{"issue":"677","key":"D6DD00392C\/cit23\/1","doi-asserted-by":"crossref","first-page":"eaav0320","DOI":"10.1126\/scisignal.aav0320","volume":"14","author":"Che","year":"2021","journal-title":"Sci. Signaling"},{"issue":"1","key":"D6DD00392C\/cit24\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1124\/jpet.106.104463","volume":"320","author":"Urban","year":"2007","journal-title":"J. Pharmacol. Exp. Ther."},{"issue":"3","key":"D6DD00392C\/cit25\/1","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1038\/nrd3954","volume":"12","author":"Kenakin","year":"2013","journal-title":"Nat. Rev. Drug Discovery"},{"issue":"6","key":"D6DD00392C\/cit26\/1","doi-asserted-by":"crossref","first-page":"2951","DOI":"10.1021\/acs.jcim.6c00514","volume":"66","author":"Nael","year":"2026","journal-title":"J. Chem. Inf. Model."},{"key":"D6DD00392C\/cit27\/1","doi-asserted-by":"crossref","first-page":"100141","DOI":"10.1016\/j.bjao.2023.100141","volume":"6","author":"Lambert","year":"2023","journal-title":"BJA Open"},{"issue":"D1","key":"D6DD00392C\/cit28\/1","doi-asserted-by":"crossref","first-page":"D1633","DOI":"10.1093\/nar\/gkae1075","volume":"53","author":"Liu","year":"2025","journal-title":"Nucleic Acids Res."},{"issue":"D1","key":"D6DD00392C\/cit29\/1","doi-asserted-by":"crossref","first-page":"D1438","DOI":"10.1093\/nar\/gkad944","volume":"52","author":"Harding","year":"2024","journal-title":"Nucleic Acids Res."},{"key":"D6DD00392C\/cit30\/1","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1007\/978-1-61779-965-5_8","volume":"910","author":"Muresan","year":"2012","journal-title":"Methods Mol. Biol."},{"issue":"8","key":"D6DD00392C\/cit31\/1","doi-asserted-by":"crossref","first-page":"2513","DOI":"10.3390\/molecules27082513","volume":"27","author":"Isigkeit","year":"2022","journal-title":"Molecules"},{"issue":"24","key":"D6DD00392C\/cit32\/1","doi-asserted-by":"crossref","first-page":"5203","DOI":"10.1016\/j.cell.2023.10.029","volume":"186","author":"Che","year":"2023","journal-title":"Cell"},{"issue":"8","key":"D6DD00392C\/cit33\/1","doi-asserted-by":"crossref","first-page":"1393","DOI":"10.1111\/bph.13441","volume":"173","author":"Winpenny","year":"2016","journal-title":"Br. J. Pharmacol."},{"issue":"9","key":"D6DD00392C\/cit34\/1","doi-asserted-by":"crossref","first-page":"5114","DOI":"10.3390\/ijms23095114","volume":"23","author":"Bedini","year":"2022","journal-title":"Int. J. Mol. Sci."},{"key":"D6DD00392C\/cit35\/1","doi-asserted-by":"crossref","first-page":"202","DOI":"10.1016\/j.ejmech.2016.09.003","volume":"126","author":"Chen","year":"2017","journal-title":"Eur. J. Med. Chem."},{"issue":"3","key":"D6DD00392C\/cit36\/1","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1124\/mol.111.072801","volume":"80","author":"Rajagopal","year":"2011","journal-title":"Mol. Pharmacol."},{"issue":"11","key":"D6DD00392C\/cit37\/1","doi-asserted-by":"crossref","first-page":"e2200072","DOI":"10.1002\/minf.202200072","volume":"41","author":"Kir\u00e1ly","year":"2022","journal-title":"Mol. Inf."},{"issue":"2","key":"D6DD00392C\/cit38\/1","doi-asserted-by":"crossref","first-page":"419","DOI":"10.1124\/pr.114.009209","volume":"68","author":"Toll","year":"2016","journal-title":"Pharmacol. Rev."},{"issue":"1","key":"D6DD00392C\/cit39\/1","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1186\/s13321-020-00456-1","volume":"12","author":"Bento","year":"2020","journal-title":"J. Cheminf."},{"issue":"7","key":"D6DD00392C\/cit40\/1","doi-asserted-by":"crossref","first-page":"1189","DOI":"10.1021\/ci100176x","volume":"50","author":"Fourches","year":"2010","journal-title":"J. Chem. Inf. Model."},{"issue":"2","key":"D6DD00392C\/cit41\/1","doi-asserted-by":"crossref","first-page":"90","DOI":"10.1038\/nchem.1243","volume":"4","author":"Bickerton","year":"2012","journal-title":"Nat. Chem."},{"issue":"7","key":"D6DD00392C\/cit42\/1","doi-asserted-by":"crossref","first-page":"2719","DOI":"10.1021\/jm901137j","volume":"53","author":"Baell","year":"2010","journal-title":"J. Med. Chem."},{"issue":"15","key":"D6DD00392C\/cit43\/1","doi-asserted-by":"crossref","first-page":"2887","DOI":"10.1021\/jm9602928","volume":"39","author":"Bemis","year":"1996","journal-title":"J. Med. Chem."},{"issue":"5","key":"D6DD00392C\/cit44\/1","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","volume":"50","author":"Rogers","year":"2010","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"D6DD00392C\/cit45\/1","doi-asserted-by":"crossref","first-page":"56","DOI":"10.1038\/s42256-019-0138-9","volume":"2","author":"Lundberg","year":"2020","journal-title":"Nat. Mach. Intell."},{"issue":"8","key":"D6DD00392C\/cit46\/1","doi-asserted-by":"crossref","first-page":"e70048","DOI":"10.1002\/minf.70048","volume":"45","author":"Elokely","year":"2026","journal-title":"Mol. Inf."}],"container-title":["Digital Discovery"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/DD\/article-pdf\/doi\/10.1039\/D6DD00392C\/0\/D6DD00392C.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T10:13:08Z","timestamp":1791799988000},"score":1,"resource":{"primary":{"URL":"http:\/\/pubs.rsc.org\/DD\/article-lookup\/doi\/10.1039\/D6DD00392C"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":46,"URL":"https:\/\/doi.org\/10.1039\/d6dd00392c","relation":{},"ISSN":["2635-098X"],"issn-type":[{"value":"2635-098X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}