{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T19:46:09Z","timestamp":1760384769699},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"6","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2007,11,1]]},"DOI":"10.1021\/ci700181v","type":"journal-article","created":{"date-parts":[[2007,10,26]],"date-time":"2007-10-26T06:26:52Z","timestamp":1193380012000},"page":"2228-2234","source":"Crossref","is-referenced-by-count":47,"title":["New Quantum Mechanics-Based Three-Dimensional Molecular Descriptors for Use in QSSR Approaches:\u2009 Application to Asymmetric Catalysis"],"prefix":"10.1021","volume":"47","author":[{"given":"Manuel","family":"Urbano-Cuadrado","sequence":"first","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), Avinguda Pa\u00efsos Catalans, 16, E-43007 Tarragona, Spain, Departament de Qu\u00edmica F\u00edsica i Inorg\u00e0nica, Universitat Rovira i Virgili, Marcel\u00ed Domingo, s\/n, E-43007 Tarragona, Spain, Institut de Topologie et de Dynamique des Syst\u00e8mes, CNRS UMR-7086, University Paris-7, 1, rue Guy de la Brosse, 75005 Paris, France, and van't Hoff Institute of Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jorge J.","family":"Carb\u00f3","sequence":"additional","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), Avinguda Pa\u00efsos Catalans, 16, E-43007 Tarragona, Spain, Departament de Qu\u00edmica F\u00edsica i Inorg\u00e0nica, Universitat Rovira i Virgili, Marcel\u00ed Domingo, s\/n, E-43007 Tarragona, Spain, Institut de Topologie et de Dynamique des Syst\u00e8mes, CNRS UMR-7086, University Paris-7, 1, rue Guy de la Brosse, 75005 Paris, France, and van't Hoff Institute of Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ana G.","family":"Maldonado","sequence":"additional","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), Avinguda Pa\u00efsos Catalans, 16, E-43007 Tarragona, Spain, Departament de Qu\u00edmica F\u00edsica i Inorg\u00e0nica, Universitat Rovira i Virgili, Marcel\u00ed Domingo, s\/n, E-43007 Tarragona, Spain, Institut de Topologie et de Dynamique des Syst\u00e8mes, CNRS UMR-7086, University Paris-7, 1, rue Guy de la Brosse, 75005 Paris, France, and van't Hoff Institute of Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Carles","family":"Bo","sequence":"additional","affiliation":[{"name":"Institute of Chemical Research of Catalonia (ICIQ), Avinguda Pa\u00efsos Catalans, 16, E-43007 Tarragona, Spain, Departament de Qu\u00edmica F\u00edsica i Inorg\u00e0nica, Universitat Rovira i Virgili, Marcel\u00ed Domingo, s\/n, E-43007 Tarragona, Spain, Institut de Topologie et de Dynamique des Syst\u00e8mes, CNRS UMR-7086, University Paris-7, 1, rue Guy de la Brosse, 75005 Paris, France, and van't Hoff Institute of Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2007,10,26]]},"reference":[{"key":"ci700181vb00001\/ci700181vb00001_1","volume-title":"Springer-Verlag:\u2009 New York","author":"Comprehensive Asymmetric Catalysis","year":"1999"},{"key":"ci700181vb00001\/ci700181vb00001_2","volume-title":"The Netherlands","author":"van Leeuwen P. W. N. M.","year":"2004"},{"key":"ci700181vb00002\/ci700181vb00002_1","volume-title":"The Netherlands","author":"Computational Modeling","year":"2002"},{"key":"ci700181vb00002\/ci700181vb00002_2","doi-asserted-by":"crossref","first-page":"404","DOI":"10.3390\/i7090375","volume":"7","author":"Burello E.","year":"2006","journal-title":"Int. J. Mol. Sci."},{"key":"ci700181vb00002\/ci700181vb00002_3","first-page":"810","volume":"347","author":"Burello E.","year":"2005","journal-title":"Adv. Synth. Catal."},{"key":"ci700181vb00003\/ci700181vb00003_1","doi-asserted-by":"crossref","first-page":"158","DOI":"10.1021\/ci000082a","volume":"41","author":"Golbraikh A.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci700181vb00003\/ci700181vb00003_2","doi-asserted-by":"crossref","first-page":"154","DOI":"10.1021\/ci025516b","volume":"43","author":"Golbraikh A.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci700181vb00003\/ci700181vb00003_3","doi-asserted-by":"crossref","first-page":"1881","DOI":"10.1021\/ci034119d","volume":"43","author":"Jiang C.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci700181vb00003\/ci700181vb00003_4","volume-title":"Oxazaborolidine Mediated Asymmetric Ketone Reduction:\u2009 Prediction of Enantiomeric Excess Based on Catalyst Structure. Tetrahedron:\u2009 Asymmetry","author":"Hoogenraad M.","year":"2004"},{"key":"ci700181vb00004\/ci700181vb00004_1","doi-asserted-by":"crossref","first-page":"5967","DOI":"10.1021\/ja00226a005","volume":"110","author":"Cramer R. D.","year":"1988","journal-title":"J. Am. Chem. Soc."},{"key":"ci700181vb00005\/ci700181vb00005_1","first-page":"1565","volume":"125","author":"Lipkowitz K. B.","year":"2003","journal-title":"Synlett"},{"key":"ci700181vb00005\/ci700181vb00005_2","doi-asserted-by":"crossref","first-page":"4656","DOI":"10.1021\/jo0267697","volume":"68","author":"Lipkowitz K. B.","year":"2003","journal-title":"J. Org. Chem."},{"key":"ci700181vb00005\/ci700181vb00005_3","doi-asserted-by":"crossref","first-page":"6615","DOI":"10.1021\/ja0293195","volume":"125","author":"Kozlowski M. C.","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"ci700181vb00005\/ci700181vb00005_4","first-page":"1411","volume":"1410","author":"Melville J. L.","year":"2004","journal-title":"Chem. Commun."},{"key":"ci700181vb00005\/ci700181vb00005_5","first-page":"34","volume":"26","author":"Dixon S.","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ci700181vb00005\/ci700181vb00005_6","first-page":"5102","volume":"24","author":"Cruz V. L.","year":"2005","journal-title":"Organometallics"},{"key":"ci700181vb00005\/ci700181vb00005_7","first-page":"1568","volume":"8","author":"Huang J.","year":"2006","journal-title":"Org. Lett."},{"key":"ci700181vb00005\/ci700181vb00005_8","doi-asserted-by":"crossref","first-page":"5505","DOI":"10.1002\/anie.200600329","volume":"45","author":"Ianni J. C.","year":"2006","journal-title":"Angew. Chem., Int. Ed."},{"key":"ci700181vb00006\/ci700181vb00006_1","doi-asserted-by":"crossref","first-page":"9027","DOI":"10.1021\/jo051496b","volume":"70","author":"Sciabola S.","year":"2005","journal-title":"J. Org. Chem."},{"key":"ci700181vb00007\/ci700181vb00007_1","doi-asserted-by":"crossref","first-page":"3243","DOI":"10.1021\/jm000941m","volume":"43","author":"Pastor M.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ci700181vb00007\/ci700181vb00007_2","doi-asserted-by":"crossref","first-page":"2815","DOI":"10.1021\/jm0311240","volume":"47","author":"Fontaine F.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ci700181vb00007\/ci700181vb00007_3","doi-asserted-by":"crossref","first-page":"2694","DOI":"10.1021\/jm049113+","volume":"48","author":"Fontaine F.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ci700181vb00008\/ci700181vb00008_1","first-page":"824","volume":"101","author":"Pu L.","year":"2001","journal-title":"Chem. Rev."},{"key":"ci700181vb00008\/ci700181vb00008_2","doi-asserted-by":"crossref","first-page":"856","DOI":"10.1021\/cr00013a004","volume":"92","author":"Soai K.","year":"1992","journal-title":"Chem. Rev."},{"key":"ci700181vb00009\/ci700181vb00009_1","doi-asserted-by":"crossref","first-page":"2824","DOI":"10.1016\/S0040-4039(01)81300-9","volume":"25","author":"Oguni N.","year":"1984","journal-title":"Tetrahedron Lett."},{"key":"ci700181vb00009\/ci700181vb00009_2","doi-asserted-by":"crossref","first-page":"6072","DOI":"10.1021\/ja00279a084","volume":"108","author":"Kitamura M.","year":"1986","journal-title":"J. Am. Chem. Soc."},{"key":"ci700181vb00009\/ci700181vb00009_3","doi-asserted-by":"crossref","first-page":"6335","DOI":"10.1021\/ja00128a023","volume":"117","author":"Yamakawa M.","year":"1995","journal-title":"J. Am. Chem. Soc."},{"key":"ci700181vb00009\/ci700181vb00009_4","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1021\/om9807405","volume":"18","author":"Yamakawa M.","year":"1999","journal-title":"Organometallics"},{"key":"ci700181vb00009\/ci700181vb00009_5","first-page":"7309","volume":"65","author":"V\u00e1zquez J.","year":"2000","journal-title":"J. Org. Chem."},{"key":"ci700181vb00009\/ci700181vb00009_6","doi-asserted-by":"crossref","first-page":"5138","DOI":"10.1021\/ja0292952","volume":"125","author":"Rasmussen T.","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"ci700181vb00009\/ci700181vb00009_7","doi-asserted-by":"crossref","first-page":"1552","DOI":"10.1021\/ja046254s","volume":"127","author":"Rudolph J.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"ci700181vb00010\/ci700181vb00010_1","unstructured":"(a) UFF as implemented in ArgusLab 4.0. Thompson, M. A. Planaria Software LLC:\u2009 Seattle, WA.http:\/\/www.planaria-software.com(accessed Jul 24, 2007)."},{"key":"ci700181vb00010\/ci700181vb00010_2","doi-asserted-by":"crossref","first-page":"10046","DOI":"10.1021\/ja00051a042","volume":"114","author":"Casewit C. J.","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"ci700181vb00010\/ci700181vb00010_3","first-page":"10053","volume":"114","author":"Casewit C. J.","year":"1992","journal-title":"J. Am. Chem. Soc."},{"key":"ci700181vb00010\/ci700181vb00010_4","doi-asserted-by":"crossref","first-page":"3363","DOI":"10.1021\/j100161a070","volume":"95","author":"Rapp\u00e9 A. K.","year":"1991","journal-title":"J. Phys. Chem."},{"key":"ci700181vb00011\/ci700181vb00011_1","first-page":"967","volume":"22","year":"2001","journal-title":"J. Comput. Chem."},{"key":"ci700181vb00014\/ci700181vb00014_1","first-page":"130","volume":"58","author":"Wold S.","year":"2001","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"ci700181vb00014\/ci700181vb00014_2","first-page":"17","volume":"35","author":"Geladi P.","year":"1985","journal-title":"Anal. Chim. Acta"},{"key":"ci700181vb00015\/ci700181vb00015_1","first-page":"28","volume":"25","author":"Westerhuis J. A.","year":"2007","journal-title":"Chim. Oggi - Chem. Today"},{"key":"ci700181vb00016\/ci700181vb00016_1","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1080\/10659360600562038","volume":"17","author":"Maldonado A.","year":"2006","journal-title":"SAR QSAR Environ. Res."},{"key":"ci700181vb00017\/ci700181vb00017_1","doi-asserted-by":"crossref","first-page":"79","DOI":"10.1007\/s11030-006-8697-1","volume":"10","author":"Maldonado A.","year":"2006","journal-title":"Mol. Diversity"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci700181v","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,7]],"date-time":"2023-04-07T04:10:46Z","timestamp":1680840646000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci700181v"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,10,26]]},"references-count":41,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2007,11,1]]}},"alternative-id":["10.1021\/ci700181v"],"URL":"https:\/\/doi.org\/10.1021\/ci700181v","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2007,10,26]]}}}