{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,6]],"date-time":"2026-04-06T18:35:31Z","timestamp":1775500531438,"version":"3.50.1"},"reference-count":9,"publisher":"Oxford University Press (OUP)","issue":"10","license":[{"start":{"date-parts":[[2020,2,12]],"date-time":"2020-02-12T00:00:00Z","timestamp":1581465600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004359","name":"Swedish Research Council","doi-asserted-by":"publisher","award":["2016-05369"],"award-info":[{"award-number":["2016-05369"]}],"id":[{"id":"10.13039\/501100004359","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100017156","name":"Swedish e-Science Research Center","doi-asserted-by":"crossref","id":[{"id":"10.13039\/100017156","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Foundation Blanceflor Boncompagni Ludovisi"},{"name":"Swedish National Infrastructure for Computing"},{"name":"SNIC"},{"DOI":"10.13039\/501100015730","name":"National Supercomputer Centre","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100015730","id-type":"DOI","asserted-by":"crossref"}]},{"DOI":"10.13039\/501100001868","name":"NSC","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001868","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2020,5,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:sec>\n                    <jats:title>Motivation<\/jats:title>\n                    <jats:p>In the past few years, drug discovery processes have been relying more and more on computational methods to sift out the most promising molecules before time and resources are spent to test them in experimental settings. Whenever the protein target of a given disease is not known, it becomes fundamental to have accurate methods for ligand-based virtual screening, which compares known active molecules against vast libraries of candidate compounds. Recently, 3D-based similarity methods have been developed that are capable of scaffold hopping and to superimpose matching molecules.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>Here, we present InterLig, a new method for the comparison and superposition of small molecules using topologically independent alignments of atoms. We test InterLig on a standard benchmark and show that it compares favorably to the best currently available 3D methods.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Availability and implementation<\/jats:title>\n                    <jats:p>The program is available from http:\/\/wallnerlab.org\/InterLig.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Supplementary information<\/jats:title>\n                    <jats:p>Supplementary data are available at Bioinformatics online.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1093\/bioinformatics\/btaa089","type":"journal-article","created":{"date-parts":[[2020,2,4]],"date-time":"2020-02-04T15:10:04Z","timestamp":1580829004000},"page":"3266-3267","source":"Crossref","is-referenced-by-count":6,"title":["InterLig: improved ligand-based virtual screening using topologically independent structural alignments"],"prefix":"10.1093","volume":"36","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7868-034X","authenticated-orcid":false,"given":"Claudio","family":"Mirabello","sequence":"first","affiliation":[{"name":"Division of Bioinformatics , Department of Physics, Chemistry and Biology, Link\u00f6ping University, Link\u00f6ping 581 83, Sweden"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3772-8279","authenticated-orcid":false,"given":"Bj\u00f6rn","family":"Wallner","sequence":"additional","affiliation":[{"name":"Division of Bioinformatics , Department of Physics, Chemistry and Biology, Link\u00f6ping University, Link\u00f6ping 581 83, Sweden"}]}],"member":"286","published-online":{"date-parts":[[2020,2,12]]},"reference":[{"key":"2023013112024017600_btaa089-B1","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1016\/j.drudis.2007.01.011","article-title":"Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches","volume":"12","author":"Eckert","year":"2007","journal-title":"Drug Discov. 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