{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,30]],"date-time":"2025-12-30T11:05:10Z","timestamp":1767092710316,"version":"3.37.3"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2015,2,11]],"date-time":"2015-02-11T00:00:00Z","timestamp":1423612800000},"content-version":"vor","delay-in-days":71,"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\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2014,12,22]]},"DOI":"10.1021\/ci500480b","type":"journal-article","created":{"date-parts":[[2014,11,7]],"date-time":"2014-11-07T17:46:52Z","timestamp":1415382412000},"page":"3302-3319","source":"Crossref","is-referenced-by-count":12,"title":["Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data"],"prefix":"10.1021","volume":"54","author":[{"given":"Sonny","family":"Gan","sequence":"first","affiliation":[{"name":"Information School, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom"}]},{"given":"David A.","family":"Cosgrove","sequence":"additional","affiliation":[{"name":"AstraZeneca, Mereside, Alderley Park, Macclesfield SK10 4TG, United Kingdom"}]},{"given":"Eleanor J.","family":"Gardiner","sequence":"additional","affiliation":[{"name":"Information School, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom"}]},{"given":"Valerie J.","family":"Gillet","sequence":"additional","affiliation":[{"name":"Information School, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom"}]}],"member":"316","published-online":{"date-parts":[[2014,12,2]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"5324","DOI":"10.1016\/j.bmc.2012.04.062","volume":"20","author":"Duffy B. C.","year":"2012","journal-title":"Bioorg. Med. Chem."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1021\/ci980109e","volume":"39","author":"Bayada D. M.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1016\/j.ddtec.2006.12.007","volume":"3","author":"Schuffenhauer A.","year":"2006","journal-title":"Drug Discovery Today: Technologies"},{"key":"ref4\/cit4","first-page":"1","volume-title":"Reviews in Computational Chemistry","volume":"18","author":"Downs G. M.","year":"2002"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"236","DOI":"10.1080\/01621459.1963.10500845","volume":"58","author":"Ward J. H.","year":"1963","journal-title":"J. Am. Stat. Assoc."},{"volume-title":"Clustering algorithms","year":"1975","author":"Hartigan J. A.","key":"ref6\/cit6"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1016\/0020-0190(83)90088-1","volume":"17","author":"Tarjan R. E.","year":"1983","journal-title":"Inform. Process. Lett."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1021\/bk-2005-0894.ch011","volume-title":"Chemometrics and Chemoinformatics","volume":"894","author":"MacCuish N. E.","year":"2005"},{"key":"ref9\/cit9","unstructured":"Nicolaou, C. A.; MacCuish, J. D.; Tamura, S. Y.A new multi-domain clustering algorithm for lead discovery that exploits ties in proximities. InRational approaches to drug design, Proceedings of the 13th European Symposium on Quantitative Structure\u2013Activity Relationships, Dusseldorf, Germany, Aug 27\u2013Sep 1, 2000;Holtje, H. D.; Sippl, W., Eds; 2001; p486\u2013495."},{"key":"ref10\/cit10","first-page":"849","volume-title":"Advances in Neural Information Processing Systems","volume":"14","author":"Ng A. Y.","year":"2002"},{"key":"ref11\/cit11","first-page":"536","volume":"247","author":"Murzin A. G.","year":"1995","journal-title":"J. Mol. Biol."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1571","DOI":"10.1093\/nar\/gkj515","volume":"34","author":"Paccanaro A.","year":"2006","journal-title":"Nucleic Acids Res."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"120","DOI":"10.1186\/1471-2105-11-120","volume":"11","author":"Nepusz T.","year":"2010","journal-title":"BMC Bioinformatics"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"570","DOI":"10.1016\/j.jmb.2010.10.015","volume":"405","author":"Sgourakis N. G.","year":"2011","journal-title":"J. Mol. Biol."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"1751","DOI":"10.1109\/TCBB.2012.108","volume":"9","author":"Zhiwen Y.","year":"2012","journal-title":"IEEE\/ACM Trans. Comput. Biol. Bioinf."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1727","DOI":"10.1021\/ci600565r","volume":"47","author":"Brewer M. L.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"110","DOI":"10.1006\/cviu.1997.0637","volume":"71","author":"Sarkar S.","year":"1998","journal-title":"Comput. Vis.Image Und."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"589","DOI":"10.1016\/j.bmcl.2008.12.065","volume":"19","author":"Neres J.","year":"2009","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1084","DOI":"10.1021\/ci4000882","volume":"53","author":"Heifetz A.","year":"2013","journal-title":"J. Chem. Inf. Model."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"623","DOI":"10.1016\/j.drudis.2009.05.011","volume":"14","author":"Whittaker M.","year":"2009","journal-title":"Drug Discovery Today"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"255","DOI":"10.6028\/jres.045.026","volume":"45","author":"Lanczos C.","year":"1950","journal-title":"J. Res. Natl. Bur. Stand."},{"key":"ref22\/cit22","unstructured":"Shlens, J.A tutorial on principal component analysis: Derivation, Discussion and Singular Value Decomposition.http:\/\/www.cs.princeton.edu\/picasso\/mats\/PCA-Tutorial-Intuition_jp.pdf(accessed June 19, 2013) ."},{"volume-title":"Matrix computations","year":"1996","author":"Golub G.","key":"ref23\/cit23"},{"volume-title":"Numerical recipes: the art of scientific computing","year":"2007","author":"Press W.","key":"ref24\/cit24"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","DOI":"10.1137\/1.9781611971163","volume-title":"The symmetric eigenvalue problem","author":"Parlett B. N.","year":"1998"},{"key":"ref26\/cit26","unstructured":"Paige, C. C.The computation of eigenvalues and eigenvectors of very large sparse matrices. Ph.D. thesis, London, 1971."},{"key":"ref27\/cit27","volume-title":"Introduction to Linear Algebra","author":"Strang G.","year":"2003","edition":"3"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","DOI":"10.1201\/9781420028683","volume-title":"Handbook of Parallel Computing and Statistics. Statistics: Textbooks and Monograph Series","volume":"184","author":"Kontoghiorghes E. J.","year":"2005"},{"key":"ref29\/cit29","unstructured":"CERN COLT Matrix Package.http:\/\/acs.lbl.gov\/software\/colt(accessed Sep 30, 2014) ."},{"volume-title":"SVDPACKC user\u2019s guide","year":"1993","author":"Berry M.","key":"ref30\/cit30"},{"key":"ref31\/cit31","unstructured":"Landrum, G. RDKit: Open-source cheminformatics ; 2006, http:\/\/www.rdk.org(accessed Sep 30, 2014)."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"D1100","DOI":"10.1093\/nar\/gkr777","volume":"40","author":"Gaulton A.","year":"2012","journal-title":"Nucleic Acids Res."},{"volume-title":"Pipeline Pilot","year":"2010","key":"ref33\/cit33"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"1273","DOI":"10.1021\/ci010132r","volume":"42","author":"Durant J. L.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1186\/1758-2946-4-29","volume":"4","author":"Yu P.","year":"2012","journal-title":"J. Cheminformatics"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"3256","DOI":"10.1039\/b409865j","volume":"2","author":"Hert J.","year":"2004","journal-title":"Org. Biomol. Chem."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"405","DOI":"10.4155\/fmc.11.4","volume":"3","author":"Gardiner E. J.","year":"2011","journal-title":"Future Med. Chem."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1016\/j.jmgm.2009.06.006","volume":"28","author":"Varin T.","year":"2009","journal-title":"J. Mol. Graphics Modell."},{"key":"ref39\/cit39","unstructured":"BCI Software;Digital Chemistry:Sheffield, UK, 2010."},{"key":"ref40\/cit40","unstructured":"Daylight Software;Daylight Chemical Information Systems:Aliso Viejo, CA, 2010."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","volume":"50","author":"Rogers D.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"volume-title":"MDL software","key":"ref42\/cit42"},{"volume-title":"Unity 4.4","year":"2003","key":"ref43\/cit43"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"593","DOI":"10.1080\/14756360802204748","volume":"23","author":"Varin T.","year":"2008","journal-title":"J. Enzyme Inhib. Med. Chem."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"1063","DOI":"10.1093\/protein\/9.11.1063","volume":"9","author":"Kelley L.","year":"1996","journal-title":"Protein Eng. Des. Sel."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1016\/0024-3795(80)90167-6","volume":"34","author":"Paige C. C.","year":"1980","journal-title":"Linear Algebra Appl."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"888","DOI":"10.1109\/34.868688","volume":"22","author":"Shi J.","year":"2000","journal-title":"IEEE Trans. Pattern Anal. Mach. Intell."},{"volume-title":"MDL Drug Data Report","year":"2006","key":"ref48\/cit48"},{"key":"ref49\/cit49","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4020-6291-9","volume-title":"An introduction to chemoinformatics","author":"Leach A.","year":"2007"},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"819","DOI":"10.1021\/ci034001x","volume":"43","author":"Holliday J. D.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1543","DOI":"10.1021\/ci400106g","volume":"53","author":"Horvath D.","year":"2013","journal-title":"J. Chem. Inf. Model."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"3661","DOI":"10.1021\/jm8000373","volume":"51","author":"Congreve M.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref53\/cit53","first-page":"226","volume-title":"KDD-96","author":"Ester M.","year":"1996"},{"key":"ref54\/cit54","first-page":"840","volume-title":"Proceedings IEEE International Symposium on Parallel & Distributed Processing","volume":"1","author":"Lahabar S.","year":"2009"},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/0377-0427(87)90125-7","volume":"20","author":"Rousseeuw P. J.","year":"1987","journal-title":"J. Comput. Appl. Math."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci500480b","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T23:18:27Z","timestamp":1681773507000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci500480b"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,12,2]]},"references-count":55,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2014,12,22]]}},"alternative-id":["10.1021\/ci500480b"],"URL":"https:\/\/doi.org\/10.1021\/ci500480b","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2014,12,2]]}}}