{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T06:28:58Z","timestamp":1782887338345,"version":"3.54.5"},"reference-count":25,"publisher":"Royal Society of Chemistry (RSC)","issue":"24","license":[{"start":{"date-parts":[[2026,4,27]],"date-time":"2026-04-27T00:00:00Z","timestamp":1777248000000},"content-version":"vor","delay-in-days":116,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"funder":[{"DOI":"10.13039\/501100003977","name":"Israel Science Foundation","doi-asserted-by":"publisher","award":["2414\/25"],"award-info":[{"award-number":["2414\/25"]}],"id":[{"id":"10.13039\/501100003977","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003711","name":"Ministry of Science and Technology","doi-asserted-by":"publisher","award":["8117002"],"award-info":[{"award-number":["8117002"]}],"id":[{"id":"10.13039\/501100003711","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["RSC Adv."],"abstract":"<jats:p>Ultra-large-scale structure-based virtual screening (SBVS) for identifying novel bioactive compounds poses significant computational challenges.<\/jats:p>","DOI":"10.1039\/d6ra00279j","type":"journal-article","created":{"date-parts":[[2026,4,27]],"date-time":"2026-04-27T11:26:03Z","timestamp":1777289163000},"page":"21855-21866","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Distribution-preserved sampling (DPS) for smarter machine learning assisted ultra-large-scale virtual screening"],"prefix":"10.1039","volume":"16","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-1133-6711","authenticated-orcid":false,"given":"Alexander","family":"Trachtenberg","sequence":"first","affiliation":[{"name":"Department of Chemistry and Data Science Research Center, Ben-Gurion University of the Negev, Beer-Sheva 8410501, Israel"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexander","family":"Spelkov","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Data Science Research Center, Ben-Gurion University of the Negev, Beer-Sheva 8410501, Israel"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3882-2742","authenticated-orcid":false,"given":"Barak","family":"Akabayov","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Data Science Research Center, Ben-Gurion University of the Negev, Beer-Sheva 8410501, Israel"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2026]]},"reference":[{"key":"D6RA00279J\/cit1\/1","doi-asserted-by":"crossref","first-page":"722","DOI":"10.1021\/ar500432k","volume":"48","author":"Reymond","year":"2015","journal-title":"Acc. Chem. Res."},{"key":"D6RA00279J\/cit2\/1","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1038\/nrd.2017.232","volume":"17","author":"Schneider","year":"2018","journal-title":"Nat. Rev. Drug Discovery"},{"key":"D6RA00279J\/cit3\/1","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1146\/annurev-biodatasci-020222-025013","volume":"6","author":"Gorgulla","year":"2023","journal-title":"Annu. Rev. Biomed. Data Sci."},{"key":"D6RA00279J\/cit4\/1","doi-asserted-by":"crossref","first-page":"188","DOI":"10.1038\/nrd3368","volume":"10","author":"Macarron","year":"2011","journal-title":"Nat. Rev. Drug Discovery"},{"key":"D6RA00279J\/cit5\/1","doi-asserted-by":"crossref","first-page":"1923","DOI":"10.2174\/1568026614666140929124445","volume":"14","author":"Lionta","year":"2014","journal-title":"Curr. Top. Med. Chem."},{"key":"D6RA00279J\/cit6\/1","doi-asserted-by":"crossref","first-page":"2641","DOI":"10.4155\/fmc-2018-0076","volume":"10","author":"Banegas-Luna","year":"2018","journal-title":"Future Med. Chem."},{"key":"D6RA00279J\/cit7\/1","doi-asserted-by":"crossref","first-page":"4723","DOI":"10.3390\/molecules25204723","volume":"25","author":"Vazquez","year":"2020","journal-title":"Molecules"},{"key":"D6RA00279J\/cit8\/1","doi-asserted-by":"crossref","first-page":"862","DOI":"10.1038\/nature03197","volume":"432","author":"Shoichet","year":"2004","journal-title":"Nature"},{"key":"D6RA00279J\/cit9\/1","doi-asserted-by":"crossref","first-page":"12899","DOI":"10.1039\/c0cp00151a","volume":"12","author":"Huang","year":"2010","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D6RA00279J\/cit10\/1","doi-asserted-by":"crossref","first-page":"4891","DOI":"10.1021\/jm100488w","volume":"53","author":"Ferreira","year":"2010","journal-title":"J. Med. Chem."},{"key":"D6RA00279J\/cit11\/1","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1016\/j.str.2016.11.019","volume":"25","author":"Wallen","year":"2017","journal-title":"Structure"},{"key":"D6RA00279J\/cit12\/1","doi-asserted-by":"crossref","first-page":"663","DOI":"10.1038\/s41586-020-2117-z","volume":"580","author":"Gorgulla","year":"2020","journal-title":"Nature"},{"key":"D6RA00279J\/cit13\/1","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1038\/s43588-025-00777-x","volume":"5","author":"Luttens","year":"2025","journal-title":"Nat. Comput. Sci."},{"key":"D6RA00279J\/cit14\/1","doi-asserted-by":"crossref","first-page":"672","DOI":"10.1038\/s41596-021-00659-2","volume":"17","author":"Gentile","year":"2022","journal-title":"Nat. Protoc."},{"key":"D6RA00279J\/cit15\/1","doi-asserted-by":"crossref","first-page":"7866","DOI":"10.1039\/D0SC06805E","volume":"12","author":"Graff","year":"2021","journal-title":"Chem. Sci."},{"issue":"2","key":"D6RA00279J\/cit16\/1","doi-asserted-by":"crossref","first-page":"233","DOI":"10.3390\/molecules23020233","volume":"23","author":"Singh","year":"2018","journal-title":"Molecules"},{"key":"D6RA00279J\/cit17\/1","doi-asserted-by":"crossref","first-page":"3463","DOI":"10.1021\/jm040031v","volume":"47","author":"Erlanson","year":"2004","journal-title":"J. Med. Chem."},{"issue":"1","key":"D6RA00279J\/cit18\/1","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1186\/s13321-022-00583-x","volume":"14","author":"Grimberg","year":"2022","journal-title":"J. Cheminf."},{"key":"D6RA00279J\/cit19\/1","doi-asserted-by":"crossref","first-page":"8764","DOI":"10.1039\/C9SC02520K","volume":"10","author":"Tam","year":"2019","journal-title":"Chem. Sci."},{"key":"D6RA00279J\/cit20\/1","doi-asserted-by":"crossref","first-page":"1060","DOI":"10.1021\/acs.jctc.0c01006","volume":"17","author":"Santos-Martins","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"D6RA00279J\/cit21\/1","doi-asserted-by":"crossref","first-page":"E5805","DOI":"10.1073\/pnas.1517952112","volume":"112","author":"Eyal","year":"2015","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D6RA00279J\/cit22\/1","doi-asserted-by":"crossref","first-page":"3486","DOI":"10.1021\/acs.jcim.1c01334","volume":"62","author":"Garcia-Ortegon","year":"2022","journal-title":"J. Chem. Inf. Model."},{"key":"D6RA00279J\/cit23\/1","doi-asserted-by":"crossref","DOI":"10.1201\/9781420034813","volume-title":"Statistical Inference Based on Divergence Measures","author":"Pardo","year":"2018","unstructured":"L.Pardo ,  Statistical Inference Based on Divergence Measures ,  Chapman and Hall\/CRC ,  2018"},{"key":"D6RA00279J\/cit24\/1","doi-asserted-by":"crossref","first-page":"60","DOI":"10.3390\/info1020060","volume":"1","author":"Vogt","year":"2010","journal-title":"Information"},{"key":"D6RA00279J\/cit25\/1","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"Trott","year":"2010","journal-title":"J. Comput. Chem."}],"container-title":["RSC Advances"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2026\/RA\/D6RA00279J","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T05:05:53Z","timestamp":1782882353000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/ra\/article\/16\/24\/21855-21866\/1244076"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026]]},"references-count":25,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2026,4,24]]}},"URL":"https:\/\/doi.org\/10.1039\/d6ra00279j","relation":{},"ISSN":["2046-2069"],"issn-type":[{"value":"2046-2069","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026]]}}}