{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,10]],"date-time":"2026-01-10T01:59:03Z","timestamp":1768010343774,"version":"3.49.0"},"reference-count":26,"publisher":"Springer Science and Business Media LLC","issue":"S3","license":[{"start":{"date-parts":[[2010,4,1]],"date-time":"2010-04-01T00:00:00Z","timestamp":1270080000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/2.0"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["BMC Bioinformatics"],"published-print":{"date-parts":[[2010,4]]},"DOI":"10.1186\/1471-2105-11-s3-s8","type":"journal-article","created":{"date-parts":[[2010,4,29]],"date-time":"2010-04-29T18:15:30Z","timestamp":1272564930000},"source":"Crossref","is-referenced-by-count":6,"title":["Application of kernel functions for accurate similarity search in large chemical databases"],"prefix":"10.1186","volume":"11","author":[{"given":"Xiaohong","family":"Wang","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jun","family":"Huan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Aaron","family":"Smalter","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gerald H","family":"Lushington","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2010,4,29]]},"reference":[{"issue":"7019","key":"4032_CR1","doi-asserted-by":"publisher","first-page":"824","DOI":"10.1038\/nature03192","volume":"432","author":"C Dobson","year":"2004","unstructured":"Dobson C: Chemical space and biology. Nature 2004, 432(7019):824\u20138. 10.1038\/nature03192","journal-title":"Nature"},{"key":"4032_CR2","doi-asserted-by":"publisher","first-page":"8935","DOI":"10.1158\/0008-5472.CAN-06-2552","volume":"66","author":"N Tolliday","year":"2006","unstructured":"Tolliday N, Clemons PA, Ferraiolo P, Koehler AN, Lewis TA, Li X, Schreiber SL, Gerhard DS, Eliasof S: Small Molecules, Big Players: the National Cancer Institute's Initiative for Chemical Genetics. Cancer Research 2006, 66: 8935\u201342. 10.1158\/0008-5472.CAN-06-2552","journal-title":"Cancer Research"},{"issue":"5699","key":"4032_CR3","doi-asserted-by":"publisher","first-page":"1138","DOI":"10.1126\/science.1105511","volume":"306","author":"C Austin","year":"2004","unstructured":"Austin C, Brady L, Insel T, Collins F: NIH Molecular Libraries Initiative. Science 2004, 306(5699):1138\u20139. 10.1126\/science.1105511","journal-title":"Science"},{"key":"4032_CR4","unstructured":"PubChem.[\n                    Http:\/\/pubchem.ncbi.nlm.nih.gov\n                    \n                  ]"},{"key":"4032_CR5","volume-title":"Proceedings of the ROYAL SOCIETYA","author":"PJ Ballester","year":"2007","unstructured":"Ballester PJ, Richards WG: Ultrafast shape recognition for similarity search in molecular databases. Proceedings of the ROYAL SOCIETYA 2007."},{"key":"4032_CR6","doi-asserted-by":"publisher","first-page":"1489","DOI":"10.1021\/jm040163o","volume":"48","author":"TS Rush","year":"2005","unstructured":"Rush TS, Grant JA, Mosyak L, Nicholls A: A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction. J. Med. Chem. 2005, 48: 1489\u20131495. 10.1021\/jm040163o","journal-title":"J. Med. Chem"},{"key":"4032_CR7","unstructured":"Daylight Fingerprints. 2008.\n                    http:\/\/www.daylight.com\n                    \n                   Software available at"},{"key":"4032_CR8","doi-asserted-by":"publisher","first-page":"573","DOI":"10.1104\/pp.105.062687","volume":"138","author":"T Girke","year":"2005","unstructured":"Girke T, Cheng LC, Raikhel N: ChemMine. A Compound Mining Database for Chemical Genomics. Plant Physiology 2005, 138: 573\u2013577. 10.1104\/pp.105.062687","journal-title":"Plant Physiology"},{"issue":"13","key":"4032_CR9","doi-asserted-by":"publisher","first-page":"i366","DOI":"10.1093\/bioinformatics\/btn186","volume":"24","author":"Y Cao","year":"2008","unstructured":"Cao Y, Jiang T, Girke T: A maximum common substructure-based algorithm for searching and predicting drug-like compounds. Bioinformatics 2008, 24(13):i366\u201374. 10.1093\/bioinformatics\/btn186","journal-title":"Bioinformatics"},{"key":"4032_CR10","volume-title":"Proc. International Conference on Data Engineering'06 (ICDE)","author":"H He","year":"2006","unstructured":"He H, Singh AK: Closure-tree: an index structure for graph queries. Proc. International Conference on Data Engineering'06 (ICDE) 2006."},{"key":"4032_CR11","volume-title":"Tech. Rep. HAL-00218278, French Center for Computational Biology","author":"JP Vert","year":"2008","unstructured":"Vert JP: The optimal assignment kernel is not positive definite. Tech. Rep. HAL-00218278, French Center for Computational Biology 2008."},{"key":"4032_CR12","first-page":"472","volume-title":"Proc. 12th Int. Conf. EDBT","author":"XH Wang","year":"2009","unstructured":"Wang XH, Smalter A, Huan J, Lushington GH: G-hash: towards fast kernel-based similarity search in large graph databases. Proc. 12th Int. Conf. EDBT. 2009, 472\u2013480."},{"key":"4032_CR13","volume-title":"Proceedings of the International Conference in Pattern Recoginition(ICPR)","author":"R Giugno","year":"2002","unstructured":"Giugno R, Shasha D: GraphGrep: a fast and universal method for querying Graphs. Proceedings of the International Conference in Pattern Recoginition(ICPR) 2002."},{"key":"4032_CR14","volume-title":"SIGMOD","author":"X Yan","year":"2004","unstructured":"Yan X, Yu PS, Han J: Graph indexing: a frequent structure-based approach. SIGMOD 2004."},{"key":"4032_CR15","volume-title":"Proceedings of the 23rd IEEE International Conference on Data Engineering (ICDE)","author":"H Cheng","year":"2007","unstructured":"Cheng H, Yan X, Han J, Hsu CW: Discriminative Frequent Pattern Analysis for Effective Classification. Proceedings of the 23rd IEEE International Conference on Data Engineering (ICDE) 2007."},{"key":"4032_CR16","volume-title":"Proceedings of the 23rd IEEE International Conference on Data Engineering (ICDE)","author":"D Williams","year":"2007","unstructured":"Williams D, Huan J, Wang W: Graph Database Indexing Using Structured Graph Decomposition. Proceedings of the 23rd IEEE International Conference on Data Engineering (ICDE) 2007."},{"key":"4032_CR17","volume-title":"Tech. Rep. HAL-00220396, French Center for Computational Biology","author":"L Jacob","year":"2008","unstructured":"Jacob L, Hoffmann B, Stoven V, Vert JP: Virtual screening of GPCRs: an in silico chemogenomics approach. Tech. Rep. HAL-00220396, French Center for Computational Biology 2008."},{"key":"4032_CR18","doi-asserted-by":"publisher","first-page":"7668","DOI":"10.1021\/ja00465a041","volume":"99","author":"MM Cone","year":"1977","unstructured":"Cone MM, Venkataraghavan R, McLafferty FW: Molecular Structure Comparison Program for the Indentification of Maximal Common Substructures. J. Am.Chem. Soc. 1977, 99: 7668\u20137671. 10.1021\/ja00465a041","journal-title":"J. Am.Chem. Soc"},{"key":"4032_CR19","doi-asserted-by":"publisher","first-page":"305","DOI":"10.1021\/ci010381f","volume":"42","author":"Raymond ea J","year":"2002","unstructured":"J Raymond ea: Heuristics for similarity searching of chemical graphs using a maximum common edge subgraph algorithm. J.Chem.Inf.Comput. Sci. 2002, 42: 305\u2013316.","journal-title":"J.Chem.Inf.Comput. Sci"},{"key":"4032_CR20","volume-title":"23rd International Conference on Data Engineering","author":"J Cheng","year":"2008","unstructured":"Cheng J, Yu JX, Ding B, Yu PS, Wang H: Fast Graph Pattern Matching. 23rd International Conference on Data Engineering 2008."},{"key":"4032_CR21","volume-title":"Proceedings of the 7th Annual International Conference on Computational Systems Bioinformatics","author":"A Smalter","year":"2008","unstructured":"Smalter A, Huan J, Lushington G: Graph Wavelet Alignment Kernels for Drug Virtual Screening. Proceedings of the 7th Annual International Conference on Computational Systems Bioinformatics 2008."},{"key":"4032_CR22","volume-title":"Proceeding of the ACM Symposium on Principles of Database Systems (PODS)","author":"D Shasha","year":"2002","unstructured":"Shasha D, Wang JTL, Giugno R: Algorithmics and Applications of Tree and Graph Searching. Proceeding of the ACM Symposium on Principles of Database Systems (PODS) 2002."},{"key":"4032_CR23","volume-title":"ACM Transactions on Database Systems (TODS)","author":"X Yan","year":"2005","unstructured":"Yan X, Yu PS, Han J: Graph Indexing Based on Discriminative Frequent Structure Analysis. ACM Transactions on Database Systems (TODS) 2005."},{"issue":"3","key":"4032_CR24","doi-asserted-by":"publisher","first-page":"549","DOI":"10.1021\/ci049641u","volume":"45","author":"R Jorissen","year":"2005","unstructured":"Jorissen R, Gilson M: Virtual Screening of Molecular Databases Using a Support Vector Machine. J. Chem. Inf. Model 2005, 45(3):549\u2013561. 10.1021\/ci049641u","journal-title":"J. Chem. Inf. Model"},{"key":"4032_CR25","doi-asserted-by":"publisher","first-page":"D198","DOI":"10.1093\/nar\/gkl999","volume":"35","author":"T Liu","year":"2007","unstructured":"Liu T, Lin Y, Wen X, Jorrisen RN, Gilson M: BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities. Nucleic Acids Research 2007, 35: D198-D201. 10.1093\/nar\/gkl999","journal-title":"Nucleic Acids Research"},{"key":"4032_CR26","unstructured":"NCI\/NIH AIDS Antiviral Screen data set. 1999.\n                    http:\/\/dtp.nci.nih.gov\n                    \n                   set available at"}],"container-title":["BMC Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/1471-2105-11-S3-S8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1186\/1471-2105-11-S3-S8\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/1471-2105-11-S3-S8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,1,22]],"date-time":"2019-01-22T12:35:44Z","timestamp":1548160544000},"score":1,"resource":{"primary":{"URL":"https:\/\/bmcbioinformatics.biomedcentral.com\/articles\/10.1186\/1471-2105-11-S3-S8"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,4]]},"references-count":26,"journal-issue":{"issue":"S3","published-print":{"date-parts":[[2010,4]]}},"alternative-id":["4032"],"URL":"https:\/\/doi.org\/10.1186\/1471-2105-11-s3-s8","relation":{},"ISSN":["1471-2105"],"issn-type":[{"value":"1471-2105","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,4]]},"article-number":"S8"}}