{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,20]],"date-time":"2026-09-20T10:46:58Z","timestamp":1789901218175,"version":"4.0.1"},"reference-count":31,"publisher":"American Chemical Society (ACS)","issue":"1","license":[{"start":{"date-parts":[[2018,12,5]],"date-time":"2018-12-05T00:00:00Z","timestamp":1543968000000},"content-version":"vor","delay-in-days":14,"URL":"http:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccby_termsofuse.html"}],"funder":[{"DOI":"10.13039\/100004325","name":"AstraZeneca","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004325","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000268","name":"Biotechnology and Biological Sciences Research Council","doi-asserted-by":"publisher","award":["BB\/L502522\/1"],"award-info":[{"award-number":["BB\/L502522\/1"]}],"id":[{"id":"10.13039\/501100000268","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2019,1,28]]},"DOI":"10.1021\/acs.jcim.8b00676","type":"journal-article","created":{"date-parts":[[2018,11,21]],"date-time":"2018-11-21T20:27:31Z","timestamp":1542832051000},"page":"98-116","source":"Crossref","is-referenced-by-count":16,"title":["Alignment-Free Molecular Shape Comparison Using Spectral Geometry: The Framework"],"prefix":"10.1021","volume":"59","author":[{"given":"Matthew P.","family":"Seddon","sequence":"first","affiliation":[{"name":"Information School, University of Sheffield, Regent Court, 211\rPortobello, Sheffield S1 4DP, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"David A.","family":"Cosgrove","sequence":"additional","affiliation":[{"name":"Discovery Sciences, IMED Biotech Unit, AstraZeneca, Cambridge CB4 0WG, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Martin J.","family":"Packer","sequence":"additional","affiliation":[{"name":"Chemistry, Oncology, IMED Biotech Unit, AstraZeneca, Cambridge CB4 0WG, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8403-3111","authenticated-orcid":true,"given":"Valerie J.","family":"Gillet","sequence":"additional","affiliation":[{"name":"Information School, University of Sheffield, Regent Court, 211\rPortobello, Sheffield S1 4DP, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2018,11,21]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1128"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/jm900818s"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.3390\/molecules200712841"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/jm040163o"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201000149"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ci800110p"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-017-0203-5"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ci300415d"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.4155\/fmc.10.280"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1106"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ci200528d"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00221"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.cad.2005.10.011"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1111\/j.1467-8659.2009.01515.x"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"1626","DOI":"10.1109\/ICCVW.2011.6130444","volume-title":"IEEE International Conference on Computer Vision Workshops (ICCV Workshops)","author":"Aubry M.","year":"2011"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1145\/1899404.1899405"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1007\/s00530-013-0318-0"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.patcog.2012.07.014"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-11-480"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1109\/TCBB.2015.2498553"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","unstructured":"Grinspun, E.; Desbrun, M.; Polthier, K.; Schr\u00f6der, P.; Stern, A. Discrete Differential Geometry: An Applied Introduction; ACM SIGGRAPH Course Notes; ACM, 2006; p 7.","DOI":"10.1145\/1185657.1185659"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","DOI":"10.1145\/1185657.1185839","volume-title":"Geometric Modeling Based on Triangle Meshes","author":"Botsch M.","year":"2006"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1080\/10586458.1993.10504266"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"589","DOI":"10.1007\/11744047_45","volume-title":"Computer Vision \u2013 Eccv 2006","volume":"3952","author":"Tuzel O.","year":"2006"},{"key":"ref25\/cit25","author":"Masci J.","year":"2015","journal-title":"arXiv:1501.06297"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1145\/361219.361220"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","unstructured":"Sculley, D. Web-Scale K-Means Clustering; ACM Press, 2010; p 1177.","DOI":"10.1145\/1772690.1772862"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jm300687e"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ct100376g"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2012.09.006"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"320","DOI":"10.1109\/ICCVW.2009.5457682","volume-title":"2009 IEEE 12th International Conference on Computer Vision Workshops, ICCV Workshops","author":"Ovsjanikov M.","year":"2009"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00676","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00676","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,18]],"date-time":"2023-04-18T07:20:41Z","timestamp":1681802441000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.8b00676"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,11,21]]},"references-count":31,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2019,1,28]]}},"alternative-id":["10.1021\/acs.jcim.8b00676"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.8b00676","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,11,21]]}}}