{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,31]],"date-time":"2025-12-31T11:51:50Z","timestamp":1767181910423},"reference-count":24,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2015,12,22]],"date-time":"2015-12-22T00:00:00Z","timestamp":1450742400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2016,1]]},"DOI":"10.1007\/s10822-015-9891-y","type":"journal-article","created":{"date-parts":[[2015,12,22]],"date-time":"2015-12-22T14:17:26Z","timestamp":1450793846000},"page":"1-12","update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":19,"title":["Design of chemical space networks on the basis of Tversky similarity"],"prefix":"10.1007","volume":"30","author":[{"given":"Mengjun","family":"Wu","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Martin","family":"Vogt","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gerald M.","family":"Maggiora","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"J\u00fcrgen","family":"Bajorath","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2015,12,22]]},"reference":[{"key":"9891_CR1","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1007\/0-306-46857-3_18","volume-title":"3D QSAR in drug design: three-dimensional quantitative structure-activity relationships","author":"R Pearlman","year":"2002","unstructured":"Pearlman R, Smith K (2002) Novel software tools for chemical diversity. In: Kubinyi H, Folkers G, Martin YC (eds) 3D QSAR in drug design: three-dimensional quantitative structure-activity relationships, vol 2. Kluwer, New York, pp 339\u2013353"},{"key":"9891_CR2","doi-asserted-by":"crossref","first-page":"795","DOI":"10.1007\/s10822-014-9760-0","volume":"28","author":"GM Maggiora","year":"2014","unstructured":"Maggiora GM, Bajorath J (2014) Chemical space networks\u2014a powerful new paradigm for the description of chemical space. J Comput Aided Mol Des 28:795\u2013802","journal-title":"J Comput Aided Mol Des"},{"key":"9891_CR3","doi-asserted-by":"crossref","DOI":"10.1093\/acprof:oso\/9780199206650.001.0001","volume-title":"Networks\u2014an introduction","author":"M Newman","year":"2010","unstructured":"Newman M (2010) Networks\u2014an introduction. Oxford University Press, New York"},{"key":"9891_CR4","doi-asserted-by":"crossref","first-page":"6075","DOI":"10.1021\/jm800867g","volume":"51","author":"M Wawer","year":"2008","unstructured":"Wawer M, Peltason L, Weskamp N, Teckentrup A, Bajorath J (2008) Structure-activity relationship anatomy by network-like similarity graphs and local structure-activity relationship indices. J Med Chem 51:6075\u20136084","journal-title":"J Med Chem"},{"key":"9891_CR5","doi-asserted-by":"crossref","first-page":"2677","DOI":"10.1021\/ci900123v","volume":"49","author":"N Tanaka","year":"2009","unstructured":"Tanaka N, Ohno K, Niimi T, Moritomo A, Mori K, Orita M (2009) Small-world phenomena in chemical library networks: application to fragment-based drug discovery. J Chem Inf Model 49:2677\u20132686","journal-title":"J Chem Inf Model"},{"key":"9891_CR6","doi-asserted-by":"crossref","first-page":"12905","DOI":"10.1021\/jp204022u","volume":"115","author":"MP Krein","year":"2011","unstructured":"Krein MP, Sukumar N (2011) Exploration of the topology of chemical spaces with network measures. J Phys Chem A 115:12905\u201312918","journal-title":"J Phys Chem A"},{"key":"9891_CR7","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1007\/s10822-014-9821-4","volume":"29","author":"M Zwierzyna","year":"2015","unstructured":"Zwierzyna M, Vogt M, Maggiora GM, Bajorath J (2015) Design and characterization of chemical space networks for different compound data sets. J Comput Aided Mol Des 29:113\u2013125","journal-title":"J Comput Aided Mol Des"},{"key":"9891_CR8","first-page":"1","volume-title":"Chemoinformatics\u2014concepts, methods, and tools for drug discovery","author":"GM Maggiora","year":"2004","unstructured":"Maggiora GM, Shanmugasundaram V (2004) Molecular similarity measures. In: Bajorath J (ed) Chemoinformatics\u2014concepts, methods, and tools for drug discovery. Humana Press, Totowa, pp 1\u201350"},{"key":"9891_CR9","doi-asserted-by":"crossref","first-page":"415","DOI":"10.1146\/annurev.soc.27.1.415","volume":"27","author":"M McPherson","year":"2001","unstructured":"McPherson M, Smith-Lovin L, Cook J (2001) Birds of a feather: homophily in social networks. Annu Rev Sociol 27:415\u2013444","journal-title":"Annu Rev Sociol"},{"key":"9891_CR10","doi-asserted-by":"crossref","first-page":"595","DOI":"10.1007\/s10822-015-9852-5","volume":"29","author":"B Zhang","year":"2015","unstructured":"Zhang B, Vogt M, Maggiora GM, Bajorath J (2015) Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity. J Comput Aided Mol Des 29:595\u2013608","journal-title":"J Comput Aided Mol Des"},{"key":"9891_CR11","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1002\/3527603743.ch11","volume-title":"Chemoinformatics in drug discovery","author":"PW Kenny","year":"2005","unstructured":"Kenny PW, Sadowski J (2005) Structure modification in chemical databases. In: Oprea TI (ed) Chemoinformatics in drug discovery. Wiley-VCH, Weinheim, pp 271\u2013285"},{"key":"9891_CR12","doi-asserted-by":"crossref","first-page":"937","DOI":"10.1007\/s10822-015-9872-1","volume":"29","author":"B Zhang","year":"2015","unstructured":"Zhang B, Vogt M, Maggiora GM, Bajorath J (2015) Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures. J Comput Aided Mol Des 29:937\u2013950","journal-title":"J Comput Aided Mol Des"},{"key":"9891_CR13","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1037\/0033-295X.84.4.327","volume":"84","author":"A Tversky","year":"1977","unstructured":"Tversky A (1977) Features of similarity. Psychol Rev 84:327\u2013352","journal-title":"Psychol Rev"},{"issue":"Database issue","key":"9891_CR14","doi-asserted-by":"crossref","first-page":"D1100","DOI":"10.1093\/nar\/gkr777","volume":"40","author":"A Gaulton","year":"2012","unstructured":"Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP (2012) ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res 40(Database issue):D1100\u2013D1107","journal-title":"Nucleic Acids Res"},{"key":"9891_CR15","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","volume":"50","author":"D Rogers","year":"2010","unstructured":"Rogers D, Hahn M (2010) Extended-connectivity fingerprints. J Chem Inf Model 50:742\u2013754","journal-title":"J Chem Inf Model"},{"key":"9891_CR16","doi-asserted-by":"crossref","first-page":"3186","DOI":"10.1021\/jm401411z","volume":"57","author":"G Maggiora","year":"2014","unstructured":"Maggiora G, Vogt M, Stumpfe D, Bajorath J (2014) Molecular similarity in medicinal chemistry. J Med Chem 57:3186\u20133204","journal-title":"J Med Chem"},{"key":"9891_CR17","doi-asserted-by":"crossref","unstructured":"Bastian M, Heymann S, Jacomy M (2009) Gephi: an open source software for exploring and manipulating networks. In: International AAAI conference on weblogs and social media","DOI":"10.1609\/icwsm.v3i1.13937"},{"key":"9891_CR18","doi-asserted-by":"crossref","first-page":"1129","DOI":"10.1002\/spe.4380211102","volume":"21","author":"TMJ Fruchterman","year":"1991","unstructured":"Fruchterman TMJ, Reingold EM (1991) Graph drawing by force-directed placement. Softw Pract Exp 21:1129\u20131164","journal-title":"Softw Pract Exp"},{"key":"9891_CR19","volume-title":"Nonparametric statistics: a step-by-step approach","author":"GW Corder","year":"2014","unstructured":"Corder GW, Foreman DI (2014) Nonparametric statistics: a step-by-step approach. Wiley, Hoboken NJ"},{"key":"9891_CR20","doi-asserted-by":"crossref","first-page":"066133","DOI":"10.1103\/PhysRevE.69.066133","volume":"69","author":"M Newman","year":"2004","unstructured":"Newman M (2004) Fast algorithm for detecting community structure in networks. Phys Rev E 69:066133","journal-title":"Phys Rev E"},{"key":"9891_CR21","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/0020-0190(77)90002-3","volume":"6","author":"DE Knuth","year":"1977","unstructured":"Knuth DE (1977) A generalization of Dijkstra\u2019s algorithm. Inf Process Lett 6:1\u20135","journal-title":"Inf Process Lett"},{"key":"9891_CR22","doi-asserted-by":"crossref","first-page":"e0002051","DOI":"10.1371\/journal.pone.0002051","volume":"3","author":"M Humphries","year":"2008","unstructured":"Humphries M, Gurney K (2008) Network \u2018small-world-ness\u2019: a quantitative method for determining canonical network equivalence. PLoS ONE 3:e0002051","journal-title":"PLoS ONE"},{"key":"9891_CR23","first-page":"39","volume-title":"Chemoinformatics and computational chemical biology","author":"GM Maggiora","year":"2010","unstructured":"Maggiora GM, Shanmugasundaram V (2010) Molecular similarity measures. In: Bajorath J (ed) Chemoinformatics and computational chemical biology. Humana Press, New York, pp 39\u2013100"},{"key":"9891_CR24","doi-asserted-by":"crossref","DOI":"10.1093\/acprof:oso\/9780199211517.001.0001","volume-title":"Scale-free networks","author":"G Caldarelli","year":"2007","unstructured":"Caldarelli G (2007) Scale-free networks. Oxford University Press, Oxford"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-015-9891-y.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-015-9891-y\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-015-9891-y","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,16]],"date-time":"2023-08-16T07:45:09Z","timestamp":1692171909000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-015-9891-y"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,12,22]]},"references-count":24,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2016,1]]}},"alternative-id":["9891"],"URL":"https:\/\/doi.org\/10.1007\/s10822-015-9891-y","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,12,22]]}}}