{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,7]],"date-time":"2026-04-07T00:01:48Z","timestamp":1775520108819,"version":"3.50.1"},"reference-count":48,"publisher":"American Chemical Society (ACS)","issue":"9","funder":[{"DOI":"10.13039\/501100002261","name":"Russian Foundation for Basic Research","doi-asserted-by":"publisher","award":["05-07-90099"],"award-info":[{"award-number":["05-07-90099"]}],"id":[{"id":"10.13039\/501100002261","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002261","name":"Russian Foundation for Basic Research","doi-asserted-by":"publisher","award":["12-04-00324"],"award-info":[{"award-number":["12-04-00324"]}],"id":[{"id":"10.13039\/501100002261","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2014,9,22]]},"DOI":"10.1021\/ci500267u","type":"journal-article","created":{"date-parts":[[2014,7,14]],"date-time":"2014-07-14T19:59:46Z","timestamp":1405367986000},"page":"2594-2611","source":"Crossref","is-referenced-by-count":34,"title":["Carbohydrate Structure Generalization Scheme for Database-Driven Simulation of Experimental Observables, Such as NMR Chemical Shifts"],"prefix":"10.1021","volume":"54","author":[{"given":"Roman R.","family":"Kapaev","sequence":"first","affiliation":[{"name":"Higher\rChemical College of the Russian Academy of Sciences, Miusskaya\rsq. 9, Moscow 125047, Russia"}]},{"given":"Ksenia S.","family":"Egorova","sequence":"additional","affiliation":[{"name":"N.\rD. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prospect 47, Moscow 119991, Russia"}]},{"given":"Philip V.","family":"Toukach","sequence":"additional","affiliation":[{"name":"N.\rD. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninsky prospect 47, Moscow 119991, Russia"}]}],"member":"316","published-online":{"date-parts":[[2014,9,2]]},"reference":[{"issue":"10","key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"4421","DOI":"10.1039\/c3cs35470a","volume":"42","author":"Gaidzik N.","year":"2013","journal-title":"Chem. Soc. Rev."},{"issue":"4","key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"308","DOI":"10.1038\/nrd3012","volume":"9","author":"Astronomo R. D.","year":"2010","journal-title":"Nat. Rev. Drug Discovery"},{"issue":"8","key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"611","DOI":"10.1038\/nchem.399","volume":"1","author":"Boltje T. J.","year":"2009","journal-title":"Nat. Chem."},{"issue":"10","key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"4327","DOI":"10.1039\/C2CS35382B","volume":"42","author":"Johnson M. A.","year":"2013","journal-title":"Chem. Soc. Rev."},{"issue":"5512","key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"2338","DOI":"10.1126\/science.291.5512.2338","volume":"291","author":"Alper J.","year":"2001","journal-title":"Science"},{"issue":"7147","key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"914","DOI":"10.1038\/447914a","volume":"447","author":"Schmidt L. D.","year":"2007","journal-title":"Nature"},{"issue":"21","key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"8376","DOI":"10.1039\/c3cs60073d","volume":"42","author":"Toukach F. V.","year":"2013","journal-title":"Chem. Soc. Rev."},{"issue":"19","key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"2565","DOI":"10.2174\/0929867043364414","volume":"11","author":"Hricovini M.","year":"2004","journal-title":"Curr. Med. Chem."},{"issue":"12","key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"4589","DOI":"10.1021\/cr990302n","volume":"100","author":"Duus J.","year":"2000","journal-title":"Chem. Rev."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"915","DOI":"10.3762\/bjoc.8.104","volume":"8","author":"Lutteke T.","year":"2012","journal-title":"Beilstein J. Org. Chem."},{"key":"ref11\/cit11","unstructured":"Sasaki, R. R.; Lefebvre, B. A.On the importance of structure stereochemical markers in13C NMR predictions. Presented at the Small Molecule NMR Conference (SMASH 2006), Burlington, VT, Sept 10\u201313, 2006."},{"issue":"2","key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"101","DOI":"10.1016\/S0008-6215(01)00214-2","volume":"335","author":"Toukach F. V.","year":"2001","journal-title":"Carbohyd. Res."},{"issue":"8","key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"1003","DOI":"10.1016\/j.carres.2006.02.034","volume":"341","author":"Jansson P. E.","year":"2006","journal-title":"Carbohyd. Res."},{"issue":"5","key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1514","DOI":"10.1021\/ac1032534","volume":"83","author":"Lundborg M.","year":"2011","journal-title":"Anal. Chem."},{"issue":"40","key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"13313","DOI":"10.1021\/ja059832t","volume":"128","author":"Brandolini A. J.","year":"2006","journal-title":"J. Am. Chem. Soc."},{"issue":"4","key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1016\/S0003-2670(01)83100-7","volume":"103","author":"Bremser W.","year":"1978","journal-title":"Anal. Chim. Acta"},{"issue":"6","key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1733","DOI":"10.1021\/ci0341363","volume":"43","author":"Steinbeck C.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"8","key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1186\/1472-6807-8-35","volume":"8","author":"Herget S.","year":"2008","journal-title":"BMC Struct. Biol."},{"issue":"19","key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"6271","DOI":"10.1021\/ac050726j","volume":"77","author":"Lapadula A. J.","year":"2005","journal-title":"Anal. Chem."},{"issue":"19","key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"6263","DOI":"10.1021\/ac050725r","volume":"77","author":"Zhang H.","year":"2005","journal-title":"Anal. Chem."},{"issue":"1","key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"159","DOI":"10.1021\/ci100150d","volume":"51","author":"Toukach P. V.","year":"2011","journal-title":"J. Chem. Inf. Model."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1016\/j.carres.2013.10.009","volume":"389","author":"Egorova K. S.","year":"2014","journal-title":"Carbohyd. Res."},{"issue":"24","key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"18321","DOI":"10.1016\/S0021-9258(17)46847-5","volume":"268","author":"Aspinall G. O.","year":"1993","journal-title":"J. Biol. Chem."},{"issue":"12","key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1016\/j.carres.2010.05.026","volume":"345","author":"Peric-Hassler L.","year":"2010","journal-title":"Carbohydr. Res."},{"issue":"1","key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/cmr.a.10080","volume":"19","author":"Bubb W. A.","year":"2003","journal-title":"Concepts Magn. Reson."},{"issue":"4","key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1002\/1097-0282(20001005)54:4<235::AID-BIP10>3.0.CO;2-V","volume":"54","author":"Martin-Pastor M.","year":"2000","journal-title":"Biopolymers"},{"issue":"6","key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"709","DOI":"10.1111\/j.1440-1711.2005.01374.x","volume":"83","author":"Yuriev E.","year":"2005","journal-title":"Immunol. Cell Biol."},{"issue":"2","key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"156","DOI":"10.1107\/S0907444909001905","volume":"65","author":"Lutteke T.","year":"2009","journal-title":"Acta Crystallogr., Sect. D"},{"issue":"21","key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"5315","DOI":"10.1021\/ja00997a001","volume":"89","author":"Grant D. M.","year":"1967","journal-title":"J. Am. Chem. Soc."},{"issue":"11","key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"2535","DOI":"10.5012\/bkcs.2009.30.11.2535","volume":"30","author":"Goffin D.","year":"2009","journal-title":"Bull. Korean Chem. Soc."},{"key":"ref31\/cit31","first-page":"B1.4:1","volume-title":"Handbook of Evolutionary Computation","volume":"1","author":"Porto W.","year":"1997"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1007\/978-3-540-92137-0_2","volume-title":"Advances in Computation and Intelligence: Third International Symposium on Intelligence Computation and Applications","author":"Lin G.","year":"2008"},{"issue":"1","key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1145\/272991.272995","volume":"8","author":"Matsumoto M.","year":"1998","journal-title":"ACM Trans. Model. Comput. Simul."},{"issue":"2","key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"610","DOI":"10.1214\/aoms\/1177706645","volume":"29","author":"Box G. E. P.","year":"1958","journal-title":"Ann. Math. Stat."},{"key":"ref35\/cit35","first-page":"166","volume-title":"An Introduction to Error Analysis: The Study of Uncertainties in Physical Measurements","author":"Taylor J. R.","year":"1997"},{"issue":"11","key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"1357","DOI":"10.1515\/hsz-2012-0135","volume":"393","author":"Damerell D.","year":"2012","journal-title":"Biol. Chem."},{"issue":"12","key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"2162","DOI":"10.1016\/j.carres.2008.03.011","volume":"343","author":"Herget S.","year":"2008","journal-title":"Carbohyd. Res."},{"issue":"19","key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"7373","DOI":"10.1021\/jo071129v","volume":"72","author":"Bagno A.","year":"2007","journal-title":"J. Org. Chem."},{"issue":"2","key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"723","DOI":"10.1074\/jbc.M511021200","volume":"281","author":"Schoenhofen I. C.","year":"2006","journal-title":"J. Biol. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/j.carres.2011.12.012","volume":"349","author":"Ovchinnikova O. G.","year":"2012","journal-title":"Carbohydr. Res."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"76","DOI":"10.1016\/j.carres.2013.07.013","volume":"380","author":"Sigida E. N.","year":"2013","journal-title":"Carbohydr. Res."},{"issue":"3","key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"688","DOI":"10.1046\/j.1432-1327.1999.00412.x","volume":"262","author":"Shashkov A. S.","year":"1999","journal-title":"Eur. J. Biochem."},{"issue":"3","key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1042\/bj3420527","volume":"342","author":"Gil-Serrano A. M.","year":"1999","journal-title":"Biochem. J."},{"issue":"5","key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"1671","DOI":"10.1128\/JB.01708-07","volume":"190","author":"King J. D.","year":"2008","journal-title":"J. Bacteriol."},{"issue":"1","key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1021\/ci700256n","volume":"48","author":"Smurnyy Y. D.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref46\/cit46","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, \u00d6.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.Gaussian 09;Gaussian, Inc.:Wallingford, CT, 2009."},{"issue":"3","key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"820","DOI":"10.1007\/s11172-005-0329-x","volume":"54","author":"Laikov D. N.","year":"2005","journal-title":"Russ. Chem. Bull., Int. Ed."},{"issue":"1","key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1016\/0008-6215(88)80156-3","volume":"175","author":"Lipkind G. M.","year":"1988","journal-title":"Carbohydr. Res."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci500267u","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,14]],"date-time":"2023-04-14T18:25:21Z","timestamp":1681496721000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci500267u"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,9,2]]},"references-count":48,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2014,9,22]]}},"alternative-id":["10.1021\/ci500267u"],"URL":"https:\/\/doi.org\/10.1021\/ci500267u","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2014,9,2]]}}}