{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,25]],"date-time":"2025-10-25T11:46:24Z","timestamp":1761392784247},"reference-count":33,"publisher":"Elsevier BV","issue":"5","license":[{"start":{"date-parts":[[2002,3,1]],"date-time":"2002-03-01T00:00:00Z","timestamp":1014940800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2002,3]]},"DOI":"10.1016\/s1093-3263(01)00136-x","type":"journal-article","created":{"date-parts":[[2002,10,11]],"date-time":"2002-10-11T04:07:03Z","timestamp":1034309223000},"page":"373-388","source":"Crossref","is-referenced-by-count":43,"title":["Prediction of enantiomeric selectivity in chromatography"],"prefix":"10.1016","volume":"20","author":[{"given":"Jo\u00e3o","family":"Aires-de-Sousa","sequence":"first","affiliation":[]},{"given":"Johann","family":"Gasteiger","sequence":"additional","affiliation":[]}],"member":"78","reference":[{"key":"10.1016\/S1093-3263(01)00136-X_BIB1","doi-asserted-by":"crossref","unstructured":"A.B. Buda, T. Heyde, K. Mislow, On quantifying chirality, Angew. Chem. Int. Ed. Engl. 31 (1992) 989\u20131007; Angew. Chem. 104 (1992) 1012\u20131031.","DOI":"10.1002\/ange.19921040807"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB2","doi-asserted-by":"crossref","unstructured":"D. Avnir, H.Z. Hel-Or, P.G. Mezey, Symmetry and chirality: continuous measures, in: P.V.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, P.R. Schreiner (Eds.), The Encyclopedia of Computational Chemistry, Vol. 4, Wiley, Chichester, 1998, pp. 2890\u20132901.","DOI":"10.1002\/0470845015.csa032m"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB3","doi-asserted-by":"crossref","first-page":"462","DOI":"10.1021\/ja00106a053","article-title":"Continuous symmetry measures. 4. Chirality","volume":"117","author":"Zabrodsky","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB4","doi-asserted-by":"crossref","first-page":"3699","DOI":"10.1021\/jm0009134","article-title":"Deriving a quantitative chirality measure from molecular similarity indices","volume":"43","author":"Benigni","year":"2000","journal-title":"J. Med. Chem."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB5","doi-asserted-by":"crossref","first-page":"929","DOI":"10.1021\/ci970460k","article-title":"Atomic chirality, a quantitative measure of the chirality of the environment of an atom","volume":"37","author":"Moreau","year":"1997","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB6","doi-asserted-by":"crossref","first-page":"864","DOI":"10.1021\/ci00027a011","article-title":"Topological organic chemistry. 9. Graph theory and molecular topological indices of stereoisomeric organic compounds","volume":"35","author":"Schultz","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB7","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1016\/S1093-3263(98)00013-8","article-title":"Prediction of properties of chiral compounds by molecular topology","volume":"16","author":"Juli\u00e1n-Ortiz","year":"1998","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB8","doi-asserted-by":"crossref","first-page":"147","DOI":"10.1021\/ci000082a","article-title":"Novel chirality descriptors derived from molecular topology","volume":"41","author":"Golbraikh","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB9","doi-asserted-by":"crossref","first-page":"3251","DOI":"10.1021\/jm9806998","article-title":"New four-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures","volume":"42","author":"Mason","year":"1999","journal-title":"J. Med. Chem."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB10","doi-asserted-by":"crossref","first-page":"369","DOI":"10.1021\/ci000125n","article-title":"A new description of molecular chirality and its application to the prediction of the preferred enantiomer in stereoselective reactions","volume":"41","author":"Aires-de-Sousa","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB11","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1021\/ar980115w","article-title":"Atomistic modeling of enantioselective binding","volume":"33","author":"Lipkowitz","year":"2000","journal-title":"Acc. Chem. Res."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB12","doi-asserted-by":"crossref","first-page":"3446","DOI":"10.1021\/ja00219a017","article-title":"A protocol for determining enantioselective binding of chiral analytes on chiral chromatographic surfaces","volume":"110","author":"Lipkowitz","year":"1988","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB13","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1002\/jcc.540110204","article-title":"Computational chemistry applied to the design of chiral stationary phases for enantiomeric separation","volume":"11","author":"D\u00e4ppen","year":"1990","journal-title":"J. Comp. Chem."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB14","doi-asserted-by":"crossref","first-page":"914","DOI":"10.1002\/jcc.540160708","article-title":"An improved molecular modeling method for the prediction of enantioselectivity","volume":"16","author":"Aerts","year":"1995","journal-title":"J. Comp. Chem."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB15","doi-asserted-by":"crossref","first-page":"3879","DOI":"10.1021\/ac9702150","article-title":"Prediction of chiral chromatographic separations using combined multivariate regression and neural networks","volume":"69","author":"Booth","year":"1997","journal-title":"Anal. Chem."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB16","doi-asserted-by":"crossref","first-page":"546","DOI":"10.1007\/BF02262246","article-title":"Quantitative structure-enantioselective retention relationships for the chromatography of 1,4-benzodiazepines on a human serum albumin based HPLC chiral stationary phase: an approach to the computational prediction of retention and enantioselectivity","volume":"33","author":"Kaliszan","year":"1992","journal-title":"Chromatographia"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB17","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1016\/S0021-9673(97)00938-2","article-title":"High-performance liquid chromatographic separation of enantiomers of unusual amino acids on a teicoplanin chiral stationary phase","volume":"793","author":"P\u00e9ter","year":"1998","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB18","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1016\/0021-9673(94)80309-9","article-title":"Axially dissymmetric bianthracene-based chiral stationary phase for the high-performance liquid chromatographic separation of enantiomers","volume":"679","author":"Oi","year":"1994","journal-title":"J. Chromatogr. A"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB19","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1016\/S0924-2031(99)00014-4","article-title":"The prediction of the 3D structure of organic molecules from their infrared spectra","volume":"19","author":"Hemmer","year":"1999","journal-title":"Vibrat. Spectrosc."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB20","doi-asserted-by":"crossref","first-page":"3219","DOI":"10.1016\/0040-4020(80)80168-2","article-title":"Iterative partial equalization of orbital electronegativity\u2014a rapid access to atomic charges","volume":"36","author":"Gasteiger","year":"1980","journal-title":"Tetrahedron"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB21","doi-asserted-by":"crossref","unstructured":"J. Gasteiger, H. Saller, Calculation of the charge distribution in conjugated systems by a quantification of the resonance concept, Angew. Chem. Int. Ed. Engl. 24 (1985) 687\u2013689; Angew. Chem. 97 (1985) 699\u2013701.","DOI":"10.1002\/ange.19850970818"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB22","doi-asserted-by":"crossref","first-page":"2537","DOI":"10.1016\/S0040-4039(00)81975-9","article-title":"Empirical models of substituent polarisability and their application to stabilisation effects in positively charged species","volume":"24","author":"Gasteiger","year":"1983","journal-title":"Tetrahedron Lett."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB23","doi-asserted-by":"crossref","first-page":"559","DOI":"10.1039\/p29840000559","article-title":"Quantification of effective polarisability. Applications to studies of X-ray photoelectron spectroscopy and alkylamine protonation","volume":"2","author":"Gasteiger","year":"1984","journal-title":"J. Chem. Soc. Perkin"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB24","unstructured":"http:\/\/www2.chemie.uni-erlangen.de\/software\/petra\/."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB25","doi-asserted-by":"crossref","unstructured":"T. Kohonen, Self-Organization and Associative Memory, Springer, Berlin, 1988.","DOI":"10.1007\/978-3-662-00784-6"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB26","doi-asserted-by":"crossref","unstructured":"J. Gasteiger, J. Zupan, Neural networks in chemistry, Angew. Chem. Int. Ed. Engl. 32 (1993) 503\u2013527; Angew. Chem. 105 (1993) 510\u2013536.","DOI":"10.1002\/ange.19931050405"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB27","unstructured":"J. Zupan, J. Gasteiger, Neural Networks in Chemistry and Drug Design, 2nd Edition, Wiley, Weinheim, 1999."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB28","doi-asserted-by":"crossref","first-page":"2567","DOI":"10.1021\/cr00023a012","article-title":"From atoms and bonds to three-dimensional atomic coordinates: automatic model builders","volume":"93","author":"Sadowski","year":"1993","journal-title":"Chem. Rev."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB29","doi-asserted-by":"crossref","first-page":"537","DOI":"10.1016\/0898-5529(90)90156-3","article-title":"Automatic generation of 3D-atomic coordinates for organic molecules","volume":"3","author":"Gasteiger","year":"1992","journal-title":"Tetrahedron Comput. Methods"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB30","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1016\/0003-2670(92)85029-6","article-title":"The generation of 3D-models of host\u2013guest complexes","volume":"265","author":"Sadowski","year":"1992","journal-title":"Anal. Chim. Acta"},{"key":"10.1016\/S1093-3263(01)00136-X_BIB31","doi-asserted-by":"crossref","first-page":"1000","DOI":"10.1021\/ci00020a039","article-title":"Comparison of automatic three-dimensional model builders using 639 X-ray structures","volume":"34","author":"Sadowski","year":"1994","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB32","unstructured":"A. Teckentrup, Ph.D. thesis, University of Erlangen-N\u00fcrnberg, Erlangen, Germany, 2000."},{"key":"10.1016\/S1093-3263(01)00136-X_BIB33","unstructured":"Chirobiotic Handbook, 3rd Edition, Advanced Separation Technologies Inc. (ASTEC), Whippany, NJ, 1999."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S109332630100136X?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S109332630100136X?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2023,12,30]],"date-time":"2023-12-30T14:33:21Z","timestamp":1703946801000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S109332630100136X"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2002,3]]},"references-count":33,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2002,3]]}},"alternative-id":["S109332630100136X"],"URL":"https:\/\/doi.org\/10.1016\/s1093-3263(01)00136-x","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2002,3]]}}}