{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T02:11:33Z","timestamp":1776391893770,"version":"3.51.2"},"reference-count":42,"publisher":"American Chemical Society (ACS)","issue":"9","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2009,9,28]]},"DOI":"10.1021\/ci9001469","type":"journal-article","created":{"date-parts":[[2009,8,31]],"date-time":"2009-08-31T11:36:52Z","timestamp":1251718612000},"page":"2067-2076","source":"Crossref","is-referenced-by-count":39,"title":["Theoretical Prediction of Hydrogen Bond Strength for Use in Molecular Modeling"],"prefix":"10.1021","volume":"49","author":[{"given":"Monika","family":"Nocker","sequence":"first","affiliation":[{"name":"Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach\/Riss, Germany"}]},{"given":"Sandra","family":"Handschuh","sequence":"additional","affiliation":[{"name":"Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach\/Riss, Germany"}]},{"given":"Christofer","family":"Tautermann","sequence":"additional","affiliation":[{"name":"Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach\/Riss, Germany"}]},{"given":"Klaus R.","family":"Liedl","sequence":"additional","affiliation":[{"name":"Theoretical Chemistry, Center of Molecular Biosciences, Faculty of Chemistry and Pharmacy, University of Innsbruck, Innrain52a, A-6020 Innsbruck, Austria, and Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Birkendorfer Strasse 65, D-88397 Biberach\/Riss, Germany"}]}],"member":"316","published-online":{"date-parts":[[2009,8,31]]},"reference":[{"key":"ref1\/cit1","volume-title":"The Nature of the Chemical Bond","author":"Pauling L.","year":"1939"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1038\/8195","volume":"6","author":"Martin T. W.","year":"1999","journal-title":"Nat. Struct. Biol."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1002\/anie.197101471","volume":"10","author":"Huggins M. L.","year":"1971","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1073\/pnas.37.4.205","volume":"37","author":"Pauling L.","year":"1951","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1002\/9783906390437.ch28","volume-title":"Pharmacokinetic optimization in drug research: biological, physicochemical, and computational strategies","author":"Kubinyi H.","year":"2001"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1016\/S0040-6031(01)00674-8","volume":"380","author":"Ladbury J. E.","year":"2001","journal-title":"Thermochim. Acta"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"869","DOI":"10.1016\/j.drudis.2008.07.005","volume":"13","author":"Freire E.","year":"2008","journal-title":"Drug Disovery Today"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1002\/jcb.10068","volume":"37","author":"Velazquez-Campoy A.","year":"2001","journal-title":"J. Cell. Biochem. Suppl."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"421","DOI":"10.1007\/s10822-004-3741-7","volume":"18","author":"Reynisson J.","year":"2004","journal-title":"Journal of Comput.-Aided Mol. Des."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"534","DOI":"10.1016\/j.drudis.2007.05.004","volume":"12","author":"Homans S. W.","year":"2007","journal-title":"Drug Discovery Today"},{"key":"ref11\/cit11","first-page":"527","volume":"2","author":"Teague S. J.","year":"2003","journal-title":"Nature Reviews"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"736","DOI":"10.1002\/(SICI)1521-3773(19990315)38:6<736::AID-ANIE736>3.0.CO;2-R","volume":"28","author":"Davis A. M.","year":"1999","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"2588","DOI":"10.1002\/anie.199625881","volume":"35","author":"B\u00f6hm H.-J.","year":"1996","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1021\/jp021519f","volume":"107","author":"Ahn D.-S.","year":"2003","journal-title":"J. Phys. Chem. A"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"5031","DOI":"10.1021\/ol0520119","volume":"2005","author":"Bryantsev V. S.","year":"2005","journal-title":"Org. Lett."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"863","DOI":"10.1021\/ct0600262","volume":"2","author":"Hao M. H.","year":"2006","journal-title":"J. Chem. Theory Comput."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1355","DOI":"10.1039\/p29890001355","author":"Abraham M. H.","year":"1989","journal-title":"J. Chem. Soc., Perkin Trans. II"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1234","DOI":"10.1021\/ci9000234","volume":"49","author":"Kenny P. W.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1454","DOI":"10.1002\/jcc.21166","volume":"30","author":"Schw\u00f6bel J.","year":"2008","journal-title":"J. Comput. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"956","DOI":"10.1021\/ci900040z","volume":"49","author":"Schw\u00f6bel J.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"5353","DOI":"10.1039\/B206342E","volume":"4","author":"Reynisson J.","year":"2002","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1002\/3527600043.ch12","volume-title":"A chemist\u2019s guide to Density Functional Theory","author":"Koch W.","year":"2001","edition":"2"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"4117","DOI":"10.1021\/ja993262d","volume":"122","author":"Guerra C. F.","year":"2000","journal-title":"J. Am. Chem. Soc."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"11907","DOI":"10.1021\/jp054173s","volume":"109","author":"Kon\u00e8 M.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"643","DOI":"10.1021\/jp046492+","volume":"109","author":"Garza J.","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"ref26\/cit26","first-page":"11807","volume":"110","author":"Daza M. C.","year":"1999","journal-title":"J. Chem. Phys."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"11277","DOI":"10.1021\/ja972517p","volume":"119","author":"Smallwood C. J.","year":"1997","journal-title":"J. Am. Chem. Soc."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"944","DOI":"10.1021\/ci900009f","volume":"49","author":"Paton R. S.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"651","DOI":"10.1021\/cr00005a001","volume":"91","author":"Ziegler T.","year":"1991","journal-title":"Chem. Rev."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"12974","DOI":"10.1021\/jp960669l","volume":"100","author":"Kohn W.","year":"1996","journal-title":"J. Phys. Chem."},{"key":"ref31\/cit31","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; 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.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A.Gaussian 03, Revision C.02;Gaussian, Inc.:Wallingford, CT, 2004."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"282","DOI":"10.1002\/qua.1030","volume":"82","author":"Senent M. L.","year":"2001","journal-title":"Int. J. Quantum Chem."},{"key":"ref33\/cit33","first-page":"150","volume-title":"Introduction to Computational Chemistry","author":"Jensen F.","year":"1999","edition":"1"},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"553","DOI":"10.1080\/00268977000101561","volume":"19","author":"Boys S. F.","year":"1970","journal-title":"Mol. Phys."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"4728","DOI":"10.1063\/1.465106","volume":"98","author":"Senent M. L.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref36\/cit36","unstructured":"MOE Molecular Operating Environment, Version 2006.08;Chemical Computing Group:Montreal, Canada, 2006."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"623","DOI":"10.1002\/jcc.10226","volume":"24","author":"Liao M.-S.","year":"2003","journal-title":"J. Comput. Chem."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"664","DOI":"10.1063\/1.475428","volume":"108","author":"Adamo C.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref39\/cit39","first-page":"108","volume-title":"Molecular Modelling Principles and Applications","author":"Leach A. R.","year":"2001","edition":"2"},{"key":"ref40\/cit40","unstructured":"Hansch, C.; Leo, A.InExploring QSAR; Fundamentals and Applications in Chemistry and Biology,1sted.ACS Professional Reference Book:Washington, DC, 1995; Vol.1, p7."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"3199","DOI":"10.1063\/1.475715","volume":"108","author":"Liedl K. R.","year":"1998","journal-title":"J. Chem. Phys."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"1832","DOI":"10.1021\/jp972697p","volume":"102","author":"Liedl K. R.","year":"1998","journal-title":"J. Phys. Chem. A"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci9001469","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,3]],"date-time":"2023-04-03T03:04:27Z","timestamp":1680491067000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci9001469"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,8,31]]},"references-count":42,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2009,9,28]]}},"alternative-id":["10.1021\/ci9001469"],"URL":"https:\/\/doi.org\/10.1021\/ci9001469","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,8,31]]}}}