{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,11,19]],"date-time":"2024-11-19T16:31:25Z","timestamp":1732033885329},"reference-count":20,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2011,7,20]],"date-time":"2011-07-20T00:00:00Z","timestamp":1311120000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/2.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Cheminform"],"published-print":{"date-parts":[[2011,12]]},"DOI":"10.1186\/1758-2946-3-25","type":"journal-article","created":{"date-parts":[[2011,7,20]],"date-time":"2011-07-20T18:19:13Z","timestamp":1311185953000},"update-policy":"http:\/\/dx.doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["PubChem3D: Shape compatibility filtering using molecular shape quadrupoles"],"prefix":"10.1186","volume":"3","author":[{"given":"Sunghwan","family":"Kim","sequence":"first","affiliation":[]},{"given":"Evan E","family":"Bolton","sequence":"additional","affiliation":[]},{"given":"Stephen H","family":"Bryant","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2011,7,20]]},"reference":[{"key":"208_CR1","first-page":"217","volume-title":"Annual Reports in Computational Chemistry","author":"EE Bolton","year":"2008","unstructured":"Bolton EE, Wang Y, Thiessen PA, Bryant SH: PubChem: integrated platform of small molecules and biological activities. Annual Reports in Computational Chemistry. Edited by: Ralph AW. 2008, David CS: Elsevier, 4: 217-241. 10.1016\/S1574-1400(08)00012-1."},{"key":"208_CR2","doi-asserted-by":"publisher","first-page":"W623","DOI":"10.1093\/nar\/gkp456","volume":"37","author":"YL Wang","year":"2009","unstructured":"Wang YL, Xiao JW, Suzek TO, Zhang J, Wang JY, Bryant SH: PubChem: a public information system for analyzing bioactivities of small molecules. Nucleic Acids Res. 2009, 37: W623-W633. 10.1093\/nar\/gkp456.","journal-title":"Nucleic Acids Res"},{"key":"208_CR3","doi-asserted-by":"publisher","first-page":"D255","DOI":"10.1093\/nar\/gkp965","volume":"38","author":"YL Wang","year":"2010","unstructured":"Wang YL, Bolton E, Dracheva S, Karapetyan K, Shoemaker BA, Suzek TO, Wang JY, Xiao JW, Zhang J, Bryant SH: An overview of the PubChem BioAssay resource. Nucleic Acids Res. 2010, 38: D255-D266. 10.1093\/nar\/gkp965.","journal-title":"Nucleic Acids Res"},{"key":"208_CR4","doi-asserted-by":"publisher","first-page":"D5","DOI":"10.1093\/nar\/gkp967","volume":"38","author":"EW Sayers","year":"2010","unstructured":"Sayers EW, Barrett T, Benson DA, Bolton E, Bryant SH, Canese K, Chetvernin V, Church DM, DiCuccio M, Federhen S, et al: Database resources of the National Center for Biotechnology Information. Nucleic Acids Res. 2010, 38: D5-D16. 10.1093\/nar\/gkp967.","journal-title":"Nucleic Acids Res"},{"key":"208_CR5","doi-asserted-by":"publisher","first-page":"4","DOI":"10.1186\/1758-2946-3-4","volume":"3","author":"EE Bolton","year":"2011","unstructured":"Bolton EE, Kim S, Bryant SH: PubChem3D: conformer generation. J Cheminformatics. 2011, 3: 4-10.1186\/1758-2946-3-4.","journal-title":"J Cheminformatics"},{"key":"208_CR6","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1186\/1758-2946-3-9","volume":"3","author":"EE Bolton","year":"2011","unstructured":"Bolton EE, Kim S, Bryant SH: PubChem3D: diversity of shape. J Cheminformatics. 2011, 3: 9-10.1186\/1758-2946-3-9.","journal-title":"J Cheminformatics"},{"key":"208_CR7","doi-asserted-by":"publisher","first-page":"13","DOI":"10.1186\/1758-2946-3-13","volume":"3","author":"EE Bolton","year":"2011","unstructured":"Bolton EE, Kim S, Bryant SH: PubChem3D: similar conformers. J Cheminformatics. 2011, 3: 13-10.1186\/1758-2946-3-13.","journal-title":"J Cheminformatics"},{"key":"208_CR8","unstructured":"PubChem substructure fingerprint description. [ftp:\/\/ftp.ncbi.nlm.nih.gov\/pubchem\/specifications\/pubchem_fingerprints.pdf]"},{"key":"208_CR9","doi-asserted-by":"publisher","first-page":"1653","DOI":"10.1002\/(SICI)1096-987X(19961115)17:14<1653::AID-JCC7>3.0.CO;2-K","volume":"17","author":"JA Grant","year":"1996","unstructured":"Grant JA, Gallardo MA, Pickup BT: A fast method of molecular shape comparison: a simple application of a Gaussian description of molecular shape. J Comput Chem. 1996, 17: 1653-1666. 10.1002\/(SICI)1096-987X(19961115)17:14<1653::AID-JCC7>3.0.CO;2-K.","journal-title":"J Comput Chem"},{"key":"208_CR10","doi-asserted-by":"publisher","first-page":"3503","DOI":"10.1021\/j100011a016","volume":"99","author":"JA Grant","year":"1995","unstructured":"Grant JA, Pickup BT: A Gaussian description of molecular shape. J Phys Chem. 1995, 99: 3503-3510. 10.1021\/j100011a016.","journal-title":"J Phys Chem"},{"key":"208_CR11","doi-asserted-by":"publisher","first-page":"150","DOI":"10.1007\/978-94-017-1120-3_5","volume-title":"Computer Simulation of Biomolecular Systems","author":"JA Grant","year":"1997","unstructured":"Grant JA, Pickup BT: Gaussian shape methods. Computer Simulation of Biomolecular Systems. Edited by: van Gunsteren WF, Weiner PK, Wilkinson AJ. 1997, Dordrecht: Kluwer Academic Publishers, 150-176."},{"key":"208_CR12","doi-asserted-by":"publisher","first-page":"673","DOI":"10.1021\/ci049651v","volume":"45","author":"JA Haigh","year":"2005","unstructured":"Haigh JA, Pickup BT, Grant JA, Nicholls A: Small molecule shape-fingerprints. J Chem Inf Model. 2005, 45: 673-684. 10.1021\/ci049651v.","journal-title":"J Chem Inf Model"},{"key":"208_CR13","doi-asserted-by":"publisher","first-page":"259","DOI":"10.1021\/ci000100o","volume":"42","author":"ML Mansfield","year":"2002","unstructured":"Mansfield ML, Covell DG, Jernigan RL: A new class of molecular shape descriptors. 1. Theory and properties. J Chem Inf Comput Sci. 2002, 42: 259-273.","journal-title":"J Chem Inf Comput Sci"},{"key":"208_CR14","doi-asserted-by":"publisher","first-page":"5220","DOI":"10.1021\/ja00354a007","volume":"105","author":"A Gavezzotti","year":"1983","unstructured":"Gavezzotti A: The calculation of molecular volumes and the use of volume analysis in the investigation of structured media and of solid-state organic-reactivity. J Am Chem Soc. 1983, 105: 5220-5225. 10.1021\/ja00354a007.","journal-title":"J Am Chem Soc"},{"key":"208_CR15","doi-asserted-by":"publisher","first-page":"111","DOI":"10.1016\/j.theochem.2005.05.030","volume":"730","author":"MA La-Scalea","year":"2005","unstructured":"La-Scalea MA, Menezes CMS, Ferreira EI: Molecular volume calculation using AM1 semi-empirical method toward diffusion coefficients and electrophoretic mobility estimates in aqueous solution. J Mol Struct Theochem. 2005, 730: 111-120. 10.1016\/j.theochem.2005.05.030.","journal-title":"J Mol Struct Theochem"},{"key":"208_CR16","doi-asserted-by":"publisher","first-page":"261","DOI":"10.1021\/ed047p261","volume":"47","author":"JT Edward","year":"1970","unstructured":"Edward JT: Molecular volumes and Stokes-Einstein equation. J Chem Educ. 1970, 47: 261-270. 10.1021\/ed047p261.","journal-title":"J Chem Educ"},{"key":"208_CR17","doi-asserted-by":"publisher","first-page":"405","DOI":"10.1023\/A:1005150616038","volume":"29","author":"L Lepori","year":"2000","unstructured":"Lepori L, Gianni P: Partial molar volumes of ionic and nonionic organic solutes in water: a simple additivity scheme based on the intrinsic volume approach. J Solut Chem. 2000, 29: 405-447. 10.1023\/A:1005150616038.","journal-title":"J Solut Chem"},{"key":"208_CR18","first-page":"497","volume-title":"J Chem Soc-Perkin Trans 2","author":"WJ Spillane","year":"1992","unstructured":"Spillane WJ, Birch GG, Drew MGB, Bartolo I: Correlation of computed van der waals and molecular volumes with apparent molar volumes (AMV) for amino-acid, carbohydrate and sulfamate tastant molecules. Relationship between Corey-Pauling-Koltun volumes (Vcpk) and computed volumes. J Chem Soc-Perkin Trans 2. 1992, 497-503. 10.1039\/p29920000497."},{"key":"208_CR19","unstructured":"ShapeTK-C++. Version 1.8.0. 2010, OpenEye Scientific Software, Inc.: Santa Fe, NM"},{"key":"208_CR20","unstructured":"ROCS - Rapid Overlay of Chemical Structures. Version 2.2. 2006, OpenEye Scientific Software, Inc.: Santa Fe, NM"}],"container-title":["Journal of Cheminformatics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1186\/1758-2946-3-25.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1186\/1758-2946-3-25\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1186\/1758-2946-3-25.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T15:35:50Z","timestamp":1630510550000},"score":1,"resource":{"primary":{"URL":"https:\/\/jcheminf.biomedcentral.com\/articles\/10.1186\/1758-2946-3-25"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,7,20]]},"references-count":20,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2011,12]]}},"alternative-id":["208"],"URL":"https:\/\/doi.org\/10.1186\/1758-2946-3-25","relation":{},"ISSN":["1758-2946"],"issn-type":[{"value":"1758-2946","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,7,20]]},"assertion":[{"value":"12 May 2011","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"20 July 2011","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"20 July 2011","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}],"article-number":"25"}}