{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,14]],"date-time":"2026-01-14T21:22:15Z","timestamp":1768425735587,"version":"3.49.0"},"reference-count":56,"publisher":"American Chemical Society (ACS)","issue":"6","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2006,11,1]]},"DOI":"10.1021\/ci060149f","type":"journal-article","created":{"date-parts":[[2006,9,16]],"date-time":"2006-09-16T12:08:00Z","timestamp":1158408480000},"page":"2412-2422","source":"Crossref","is-referenced-by-count":158,"title":["Melting Point Prediction Employing <i>k<\/i>-Nearest Neighbor Algorithms and Genetic Parameter Optimization"],"prefix":"10.1021","volume":"46","author":[{"given":"Florian","family":"Nigsch","sequence":"first","affiliation":[{"name":"Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom, Lead Discovery Informatics, Novartis Institutes for BioMedical Research Inc., 250 Massachusetts Ave., Cambridge, Massachusetts 02139, Unilever R&D Vlaardingen, Food and Health Research Institute, Olivier van Noortlaan 120, 3133 AC Vlaardingen, The Netherlands, and Faculty of Mathematics and Geoinformation, Vienna University of Technology, Karlsplatz 13,..."}]},{"given":"Andreas","family":"Bender","sequence":"additional","affiliation":[{"name":"Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom, Lead Discovery Informatics, Novartis Institutes for BioMedical Research Inc., 250 Massachusetts Ave., Cambridge, Massachusetts 02139, Unilever R&D Vlaardingen, Food and Health Research Institute, Olivier van Noortlaan 120, 3133 AC Vlaardingen, The Netherlands, and Faculty of Mathematics and Geoinformation, Vienna University of Technology, Karlsplatz 13,..."}]},{"given":"Bernd","family":"van Buuren","sequence":"additional","affiliation":[{"name":"Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom, Lead Discovery Informatics, Novartis Institutes for BioMedical Research Inc., 250 Massachusetts Ave., Cambridge, Massachusetts 02139, Unilever R&D Vlaardingen, Food and Health Research Institute, Olivier van Noortlaan 120, 3133 AC Vlaardingen, The Netherlands, and Faculty of Mathematics and Geoinformation, Vienna University of Technology, Karlsplatz 13,..."}]},{"given":"Jos","family":"Tissen","sequence":"additional","affiliation":[{"name":"Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom, Lead Discovery Informatics, Novartis Institutes for BioMedical Research Inc., 250 Massachusetts Ave., Cambridge, Massachusetts 02139, Unilever R&D Vlaardingen, Food and Health Research Institute, Olivier van Noortlaan 120, 3133 AC Vlaardingen, The Netherlands, and Faculty of Mathematics and Geoinformation, Vienna University of Technology, Karlsplatz 13,..."}]},{"given":"Eduard","family":"Nigsch","sequence":"additional","affiliation":[{"name":"Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom, Lead Discovery Informatics, Novartis Institutes for BioMedical Research Inc., 250 Massachusetts Ave., Cambridge, Massachusetts 02139, Unilever R&D Vlaardingen, Food and Health Research Institute, Olivier van Noortlaan 120, 3133 AC Vlaardingen, The Netherlands, and Faculty of Mathematics and Geoinformation, Vienna University of Technology, Karlsplatz 13,..."}]},{"given":"John B. O.","family":"Mitchell","sequence":"additional","affiliation":[{"name":"Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom, Lead Discovery Informatics, Novartis Institutes for BioMedical Research Inc., 250 Massachusetts Ave., Cambridge, Massachusetts 02139, Unilever R&D Vlaardingen, Food and Health Research Institute, Olivier van Noortlaan 120, 3133 AC Vlaardingen, The Netherlands, and Faculty of Mathematics and Geoinformation, Vienna University of Technology, Karlsplatz 13,..."}]}],"member":"316","published-online":{"date-parts":[[2006,9,16]]},"reference":[{"key":"ci060149fb00001\/ci060149fb00001_1","doi-asserted-by":"crossref","first-page":"947","DOI":"10.1023\/A:1015949907825","volume":"7","author":"Abramowitz R.","year":"1990","journal-title":"Pharm. Res."},{"key":"ci060149fb00002\/ci060149fb00002_1","first-page":"252","volume":"90","author":"Jain N.","year":"2001","journal-title":"J. Pharm. Sci."},{"key":"ci060149fb00003\/ci060149fb00003_1","first-page":"357","volume":"41","author":"Ran Y.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci060149fb00004\/ci060149fb00004_1","doi-asserted-by":"crossref","first-page":"S88","DOI":"10.1016\/S1359-6446(02)02288-2","volume":"7","author":"Butina D.","year":"2002","journal-title":"Drug Discovery Today"},{"key":"ci060149fb00005\/ci060149fb00005_1","first-page":"386","volume":"8","author":"Davis A. M.","year":"2004","journal-title":"Curr. Opin. Chem. Biol."},{"key":"ci060149fb00006\/ci060149fb00006_1","doi-asserted-by":"crossref","first-page":"87","DOI":"10.1016\/S0169-409X(00)00130-7","volume":"46","author":"Horter D.","year":"2001","journal-title":"Adv. Drug Delivery Rev."},{"key":"ci060149fb00007\/ci060149fb00007_1","first-page":"164","volume":"25","author":"Kimura T.","year":"2002","journal-title":"Biol. Pharm. Bull."},{"key":"ci060149fb00008\/ci060149fb00008_1","first-page":"1709","volume":"22","author":"Dearden J. C","year":"2003","journal-title":"Environ. Toxicol. Chem."},{"key":"ci060149fb00009\/ci060149fb00009_1","first-page":"413A","volume":"35","author":"Renner R.","year":"2001","journal-title":"Environ. Sci. Technol."},{"key":"ci060149fb00010\/ci060149fb00010_1","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1002\/qsar.200430927","volume":"24","author":"Trohalaki S.","year":"2005","journal-title":"QSAR Comb. Sci."},{"key":"ci060149fb00011\/ci060149fb00011_1","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1021\/ef049858q","volume":"19","author":"Trohalaki S.","year":"2005","journal-title":"Energy Fuels"},{"key":"ci060149fb00012\/ci060149fb00012_1","first-page":"590","volume":"45","author":"Karthikeyan M.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ci060149fb00013\/ci060149fb00013_1","first-page":"7621","volume":"43","author":"Jain A.","year":"2004","journal-title":"Ind. Eng. Chem. Res."},{"key":"ci060149fb00014\/ci060149fb00014_1","first-page":"1185","volume":"43","author":"Bergstr\u00f6m C. A. S.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci060149fb00015\/ci060149fb00015_1","doi-asserted-by":"crossref","first-page":"265","DOI":"10.1021\/cg010009s","volume":"1","author":"Katritzky A. R.","year":"2001","journal-title":"Cryst. Growth Des."},{"key":"ci060149fb00016\/ci060149fb00016_1","first-page":"3584","volume":"38","author":"Zhao L. W.","year":"1999","journal-title":"Ind. Eng. Chem. Res."},{"key":"ci060149fb00017\/ci060149fb00017_1","first-page":"7566","volume":"44","author":"Johnson J. L. H.","year":"2005","journal-title":"Ind. Eng. Chem. Res."},{"key":"ci060149fb00018\/ci060149fb00018_1","doi-asserted-by":"crossref","first-page":"724","DOI":"10.1021\/js9803609","volume":"88","author":"Dannenfelser R. M.","year":"1999","journal-title":"J. Pharm. Sci."},{"key":"ci060149fb00019\/ci060149fb00019_1","volume-title":"IUPAC Compendium of Chemical Terminology","year":"1997","edition":"2"},{"key":"ci060149fb00020\/ci060149fb00020_1","first-page":"936","volume":"46","author":"Modarressi H.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ci060149fb00021\/ci060149fb00021_1","volume-title":"http:\/\/ www.mdpi.org\/ (accessed","author":"Molecular Diversity Preservation International","year":"2006"},{"key":"ci060149fb00022\/ci060149fb00022_1","unstructured":"CODESSA; Semichem, Inc.\u2009 Kansas City, MO. http:\/\/www. semichem.com\/ (accessed Sep 7, 2006)."},{"key":"ci060149fb00023\/ci060149fb00023_1","volume-title":"http:\/\/www.talete.mi.it\/ (accessed","author":"Dragon","year":"2006"},{"key":"ci060149fb00024\/ci060149fb00024_1","volume-title":"http:\/\/www. accelrys.com\/ (accessed","author":"Accelrys Ltd","year":"2006"},{"key":"ci060149fb00025\/ci060149fb00025_1","unstructured":"ACS Publications, American Chemical Society.http:\/\/pubs.acs.org\/(accessed Sep 7, 2006)."},{"key":"ci060149fb00027\/ci060149fb00027_1","first-page":"519","volume":"17","author":"Halgren T. A","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ci060149fb00028\/ci060149fb00028_1","volume-title":"http:\/\/www.chemcomp.com\/journal\/descr.htm. (accessed","author":"Molecular Operating Environment","year":"2006"},{"key":"ci060149fb00029\/ci060149fb00029_1","doi-asserted-by":"crossref","first-page":"3218","DOI":"10.1039\/b409813g","volume":"2","author":"Bender A.","year":"2004","journal-title":"Org. Biomol. Chem."},{"key":"ci060149fb00030\/ci060149fb00030_1","doi-asserted-by":"crossref","first-page":"726","DOI":"10.1590\/S0103-50532002000600002","volume":"13","author":"Kubinyi H","year":"2002","journal-title":"J. Braz. Chem. Soc."},{"key":"ci060149fb00031\/ci060149fb00031_1","doi-asserted-by":"crossref","first-page":"673","DOI":"10.1016\/j.chemosphere.2005.04.115","volume":"62","author":"Asikainen A.","year":"2006","journal-title":"Chemosphere"},{"key":"ci060149fb00032\/ci060149fb00032_1","first-page":"168","volume":"20","author":"Pei T.","year":"2006","journal-title":"Int. J. Geogr. Inf. Sci."},{"key":"ci060149fb00033\/ci060149fb00033_1","first-page":"307","volume":"27","author":"Chi M. M.","year":"2006","journal-title":"Pattern Recog. Lett."},{"key":"ci060149fb00034\/ci060149fb00034_1","first-page":"303","volume":"18","author":"Xia C. Y.","year":"2006","journal-title":"IEEE Trans. Knowl. Data Eng."},{"key":"ci060149fb00035\/ci060149fb00035_1","first-page":"902","volume":"3656","author":"Osareh A.","year":"2005","journal-title":"Lect. Notes Comput. Sci."},{"key":"ci060149fb00036\/ci060149fb00036_1","doi-asserted-by":"crossref","first-page":"639","DOI":"10.1016\/j.foodchem.2005.02.045","volume":"96","author":"Sikorska E.","year":"2006","journal-title":"Food Chem."},{"key":"ci060149fb00037\/ci060149fb00037_1","first-page":"200","volume":"176","author":"Lemm R.","year":"2005","journal-title":"Allg. Forst Jagdztg."},{"key":"ci060149fb00038\/ci060149fb00038_1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1021\/ci049628+","volume":"45","author":"Itskowitz P.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ci060149fb00039\/ci060149fb00039_1","first-page":"31","volume":"46","author":"Ajmani S.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ci060149fb00040\/ci060149fb00040_1","doi-asserted-by":"crossref","first-page":"429","DOI":"10.1021\/ci050332t","volume":"46","author":"Neumann D.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ci060149fb00041\/ci060149fb00041_1","volume-title":"Foundations of Modern Analysis","author":"Dieudonn\u00e9 J. A.","year":"1969"},{"key":"ci060149fb00042\/ci060149fb00042_1","unstructured":"R:\u2009 A Language and Environment for Statistical Computing; R Development Core Team 2005, R Foundation for Statistical Computing:\u2009 Vienna, Austria.http:\/\/www.r-project.org\/(accessed Sep 7, 2006)."},{"key":"ci060149fb00043\/ci060149fb00043_1","unstructured":"GAUL, Genetic Algorithm Utility Library.http:\/\/gaul.sourceforge.net\/(accessed Sep 7, 2006)."},{"key":"ci060149fb00044\/ci060149fb00044_1","doi-asserted-by":"crossref","first-page":"53","DOI":"10.1016\/j.aei.2005.01.004","volume":"19","author":"Elbeltagi E.","year":"2005","journal-title":"Adv. Eng. Inf."},{"key":"ci060149fb00045\/ci060149fb00045_1","doi-asserted-by":"crossref","first-page":"262","DOI":"10.1016\/j.aei.2005.07.003","volume":"19","author":"Javadi A. A.","year":"2005","journal-title":"Adv. Eng. Inf."},{"key":"ci060149fb00046\/ci060149fb00046_1","doi-asserted-by":"crossref","first-page":"406","DOI":"10.1016\/S0165-9936(03)00607-1","volume":"22","author":"Baumann K","year":"2003","journal-title":"Trends Anal. Chem."},{"key":"ci060149fb00047\/ci060149fb00047_1","doi-asserted-by":"crossref","first-page":"562","DOI":"10.1007\/s10822-004-4071-5","volume":"18","author":"Baumann K.","year":"2004","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci060149fb00048\/ci060149fb00048_1","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1002\/qsar.200390007","volume":"22","author":"Tropsha A.","year":"2003","journal-title":"QSAR Comb. Sci."},{"key":"ci060149fb00049\/ci060149fb00049_1","first-page":"685","volume":"59","author":"Ouvrard C.","year":"2003","journal-title":"Sect. B"},{"key":"ci060149fb00051\/ci060149fb00051_1","doi-asserted-by":"crossref","first-page":"584","DOI":"10.1021\/ci9501047","volume":"36","author":"Brown R. D.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci060149fb00052\/ci060149fb00052_1","doi-asserted-by":"crossref","first-page":"1375","DOI":"10.1021\/ci0500177","volume":"45","author":"Bender A.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ci060149fb00053\/ci060149fb00053_1","volume-title":"Information Theory, Inference, and Learning Algorithms","author":"MacKay D. J. C.","year":"2003"},{"key":"ci060149fb00054\/ci060149fb00054_1","doi-asserted-by":"crossref","first-page":"2836","DOI":"10.1021\/jm00113a022","volume":"34","author":"Andrea T. A.","year":"1991","journal-title":"J. Med. Chem."},{"key":"ci060149fb00055\/ci060149fb00055_1","first-page":"132","volume":"39","author":"Lucic B.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci060149fb00056\/ci060149fb00056_1","doi-asserted-by":"crossref","first-page":"413","DOI":"10.1021\/ci990061k","volume":"40","author":"Lucic B.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci060149fb00057\/ci060149fb00057_1","doi-asserted-by":"crossref","first-page":"1102","DOI":"10.1021\/ci025636j","volume":"43","author":"Lucic B.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci060149fb00058\/ci060149fb00058_1","doi-asserted-by":"crossref","first-page":"295","DOI":"10.1016\/S1359-6446(04)03365-3","volume":"10","author":"Delaney J. S","year":"2005","journal-title":"Drug Discovery Today"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci060149f","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,15]],"date-time":"2023-03-15T06:01:56Z","timestamp":1678860116000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci060149f"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2006,9,16]]},"references-count":56,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2006,11,1]]}},"alternative-id":["10.1021\/ci060149f"],"URL":"https:\/\/doi.org\/10.1021\/ci060149f","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2006,9,16]]}}}