{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,3]],"date-time":"2026-04-03T06:17:39Z","timestamp":1775197059264,"version":"3.50.1"},"reference-count":35,"publisher":"American Chemical Society (ACS)","issue":"6","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2006,11,1]]},"DOI":"10.1021\/ci050541d","type":"journal-article","created":{"date-parts":[[2006,6,10]],"date-time":"2006-06-10T14:55:32Z","timestamp":1149951332000},"page":"2220-2229","source":"Crossref","is-referenced-by-count":26,"title":["NIPALSTREE:\u2009 A New Hierarchical Clustering Approach for Large Compound Libraries and Its Application to Virtual Screening"],"prefix":"10.1021","volume":"46","author":[{"given":"Alexander","family":"B\u00f6cker","sequence":"first","affiliation":[{"name":"Institut f\u00fcr Organische Chemie und Chemische Biologie, Johann Wolfgang Goethe-Universit\u00e4t, Marie-Curie-Strasse 11, D-60439 Frankfurt, Germany, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach a.d. Riss, Germany"}]},{"given":"Gisbert","family":"Schneider","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Organische Chemie und Chemische Biologie, Johann Wolfgang Goethe-Universit\u00e4t, Marie-Curie-Strasse 11, D-60439 Frankfurt, Germany, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach a.d. Riss, Germany"}]},{"given":"Andreas","family":"Teckentrup","sequence":"additional","affiliation":[{"name":"Institut f\u00fcr Organische Chemie und Chemische Biologie, Johann Wolfgang Goethe-Universit\u00e4t, Marie-Curie-Strasse 11, D-60439 Frankfurt, Germany, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach a.d. Riss, Germany"}]}],"member":"316","published-online":{"date-parts":[[2006,3,24]]},"reference":[{"key":"ci050541db00001\/ci050541db00001_1","doi-asserted-by":"crossref","DOI":"10.1002\/9783527613083","volume-title":"Virtual Screening for Bioactive Molecules","author":"B\u00f6hm H.-J.","year":"2000"},{"key":"ci050541db00002\/ci050541db00002_1","doi-asserted-by":"crossref","first-page":"894","DOI":"10.1038\/nrd941","volume":"1","author":"Bajorath J","year":"2002","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ci050541db00003\/ci050541db00003_1","doi-asserted-by":"crossref","first-page":"949","DOI":"10.1038\/nrd1549","volume":"3","author":"Kitchen D. B.","year":"2004","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ci050541db00004\/ci050541db00004_1","doi-asserted-by":"crossref","first-page":"2676","DOI":"10.1002\/1521-3773(20020802)41:15<2644::AID-ANIE2644>3.0.CO;2-O","volume":"41","author":"Gohlke H.","year":"2002","journal-title":"Angew. Chem. Int. Ed."},{"key":"ci050541db00005\/ci050541db00005_1","doi-asserted-by":"crossref","first-page":"474","DOI":"10.1021\/ci025586i","volume":"43","author":"Wilton D.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00006\/ci050541db00006_1","doi-asserted-by":"crossref","first-page":"4664","DOI":"10.1021\/jm031139y","volume":"47","author":"Renner S.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ci050541db00007\/ci050541db00007_1","first-page":"496","volume":"47","author":"Lloyd D. G.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ci050541db00008\/ci050541db00008_1","doi-asserted-by":"crossref","first-page":"2156","DOI":"10.1021\/ci049860f","volume":"44","author":"Harper G.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00009\/ci050541db00009_1","doi-asserted-by":"crossref","first-page":"1185","DOI":"10.1021\/ci034231b","volume":"44","author":"Hert J.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00010\/ci050541db00010_1","doi-asserted-by":"crossref","first-page":"1848","DOI":"10.1021\/ci049867x","volume":"44","author":"Whittle M.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00011\/ci050541db00011_1","doi-asserted-by":"crossref","first-page":"1978","DOI":"10.1021\/ci049850e","volume":"44","author":"Merkwirth C.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00012\/ci050541db00012_1","first-page":"323","volume":"31","author":"Jain A. K.","year":"1999","journal-title":"ACM Comput. Surv."},{"key":"ci050541db00013\/ci050541db00013_1","doi-asserted-by":"crossref","first-page":"584","DOI":"10.1021\/ci9501047","volume":"36","author":"Brown R. D.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00014\/ci050541db00014_1","doi-asserted-by":"crossref","first-page":"118","DOI":"10.1021\/ci00051a006","volume":"26","author":"Willett P.","year":"1986","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00015\/ci050541db00015_1","first-page":"244","volume":"58","author":"Ward J. H","year":"1963","journal-title":"J. Am. Stat. Assoc."},{"key":"ci050541db00016\/ci050541db00016_1","first-page":"1034","volume":"22","author":"Jarvis R. A.","year":"1973","journal-title":"IEEE Trans. Comput."},{"key":"ci050541db00017\/ci050541db00017_1","doi-asserted-by":"crossref","first-page":"1204","DOI":"10.1021\/ci960361r","volume":"36","author":"Doman T. N.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00018\/ci050541db00018_1","first-page":"505","volume":"38","author":"Menard P. R.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00019\/ci050541db00019_1","doi-asserted-by":"crossref","first-page":"548","DOI":"10.1021\/ci050011h","volume":"45","author":"Stahl M.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ci050541db00020\/ci050541db00020_1","doi-asserted-by":"crossref","first-page":"1079","DOI":"10.1021\/ci010244i","volume":"42","author":"Nicolaou C. A.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00021\/ci050541db00021_1","doi-asserted-by":"crossref","first-page":"1314","DOI":"10.1021\/ci0000631","volume":"40","author":"Roberts G.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00022\/ci050541db00022_1","doi-asserted-by":"crossref","first-page":"815","DOI":"10.1021\/ci0500029","volume":"45","author":"B\u00f6cker A.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ci050541db00023\/ci050541db00023_1","volume-title":"Better Clusters Faster. Third Joint Sheffield Conference on Chemoinformatics","author":"Barnard J. M.","year":"2004"},{"key":"ci050541db00024\/ci050541db00024_1","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1093\/bioinformatics\/18.suppl_1.S111","volume":"18","author":"Sultan M.","year":"2002","journal-title":"Bioinformatics"},{"key":"ci050541db00025\/ci050541db00025_1","volume-title":"Statistics and Computer Application in Analytical Chemistry","author":"Otto M.","year":"1998"},{"key":"ci050541db00026\/ci050541db00026_1","doi-asserted-by":"crossref","first-page":"718","DOI":"10.1002\/qsar.200330825","volume":"22","author":"Schneider P.","year":"2003","journal-title":"QSAR Comb. Sci."},{"key":"ci050541db00030\/ci050541db00030_1","doi-asserted-by":"crossref","first-page":"1168","DOI":"10.1021\/ci000384c","volume":"40","author":"Whitley D. C.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00031\/ci050541db00031_1","doi-asserted-by":"crossref","first-page":"423","DOI":"10.1002\/j.1538-7305.1948.tb01338.x","volume":"27","author":"Shannon C. E","year":"1948","journal-title":"Bell System Tech. J."},{"key":"ci050541db00032\/ci050541db00032_1","first-page":"76","volume":"18","author":"Godden J. W.","year":"2000","journal-title":"J. Mol. Graph. Model."},{"key":"ci050541db00033\/ci050541db00033_1","doi-asserted-by":"crossref","first-page":"1066","DOI":"10.1021\/ci0102867","volume":"41","author":"Godden J. W.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00034\/ci050541db00034_1","doi-asserted-by":"crossref","first-page":"902","DOI":"10.1021\/ci990423o","volume":"39","author":"Hann M.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00035\/ci050541db00035_1","volume-title":"An Introduction to Chemoinformatics","author":"Leach A. R.","year":"2003"},{"key":"ci050541db00036\/ci050541db00036_1","first-page":"1026","volume":"39","author":"Rusinko A., III.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci050541db00037\/ci050541db00037_1","volume-title":"Pattern Classification","author":"Duda R. O.","year":"2000"},{"key":"ci050541db00045\/ci050541db00045_1","doi-asserted-by":"crossref","first-page":"902","DOI":"10.1038\/nrd1227","volume":"2","author":"Acharya K. R.","year":"2003","journal-title":"Nat. Rev. Drug Discovery"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci050541d","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,15]],"date-time":"2023-03-15T05:52:51Z","timestamp":1678859571000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci050541d"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2006,3,24]]},"references-count":35,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2006,11,1]]}},"alternative-id":["10.1021\/ci050541d"],"URL":"https:\/\/doi.org\/10.1021\/ci050541d","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2006,3,24]]}}}