{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,24]],"date-time":"2026-02-24T05:21:41Z","timestamp":1771910501328,"version":"3.50.1"},"reference-count":44,"publisher":"Springer Science and Business Media LLC","issue":"8","license":[{"start":{"date-parts":[[2001,8,1]],"date-time":"2001-08-01T00:00:00Z","timestamp":996624000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2001,8,1]],"date-time":"2001-08-01T00:00:00Z","timestamp":996624000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2001,8]]},"DOI":"10.1023\/a:1012284411691","type":"journal-article","created":{"date-parts":[[2002,12,23]],"date-time":"2002-12-23T12:42:15Z","timestamp":1040647335000},"page":"741-752","source":"Crossref","is-referenced-by-count":65,"title":["Simultaneous prediction of aqueous solubility and octanol\/water partition coefficient based on descriptors derived from molecular structure"],"prefix":"10.1007","volume":"15","author":[{"given":"David J.","family":"Livingstone","sequence":"first","affiliation":[]},{"given":"Martyn G.","family":"Ford","sequence":"additional","affiliation":[]},{"given":"Jarmo J.","family":"Huuskonen","sequence":"additional","affiliation":[]},{"given":"David W.","family":"Salt","sequence":"additional","affiliation":[]}],"member":"297","reference":[{"key":"357021_CR1","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1021\/ci990162i","volume":"40","author":"D.J. Livingstone","year":"2000","unstructured":"Livingstone, D.J., J.Chem. Inf. Comput. Sci., 40 (2000) 195.","journal-title":"J.Chem. Inf. Comput. Sci."},{"key":"357021_CR2","doi-asserted-by":"crossref","first-page":"328","DOI":"10.1021\/es00168a014","volume":"22","author":"N.N. Nirmalakhandan","year":"1988","unstructured":"Nirmalakhandan, N.N. and Speece, R.E., Environ. Sci. Technol., 22 (1988) 328.","journal-title":"Environ. Sci. Technol."},{"key":"357021_CR3","doi-asserted-by":"crossref","first-page":"954","DOI":"10.1002\/jps.2600810924","volume":"81","author":"N. Bodor","year":"1992","unstructured":"Bodor, N. and Huang, M-J., J. Pharm. Sci., 81 (1992) 954.","journal-title":"J. Pharm. Sci."},{"key":"357021_CR4","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1016\/0304-3894(93)E0049-8","volume":"36","author":"G.S. Patil","year":"1994","unstructured":"Patil, G.S., J. Hazard. Mater., 36 (1994) 35.","journal-title":"J. Hazard. Mater."},{"key":"357021_CR5","doi-asserted-by":"crossref","first-page":"100","DOI":"10.1021\/ci9501507","volume":"36","author":"J.M. Sutter","year":"1996","unstructured":"Sutter, J.M. and Jurs, P.C., J. Chem. Inf. Comput. Sci., 36 (1996) 100.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"357021_CR6","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1021\/ci9700438","volume":"38","author":"P.D.T. Huibers","year":"1998","unstructured":"Huibers, P.D.T. and Katritzky, A.R., J.Chem.Inf.Comput.Sci., 38 (1998) 283.","journal-title":"J.Chem.Inf.Comput.Sci."},{"key":"357021_CR7","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1021\/ci970117f","volume":"38","author":"B.E. Mitchell","year":"1998","unstructured":"Mitchell, B.E. and Jurs, P.C., J. Chem. Inf. Comput. Sci., 38 (1998) 489.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"357021_CR8","volume-title":"Hydrophobic Fragment Constant","author":"R. E. Rekker","year":"1977","unstructured":"Rekker, R. E., Hydrophobic Fragment Constant; Elsevier: New York, 1977."},{"key":"357021_CR9","volume-title":"Substituent Constants for Correlation Analysis in Chemistry and Biology","author":"C. Hansch","year":"1979","unstructured":"Hansch, C. and Leo, A., Substituent Constants for Correlation Analysis in Chemistry and Biology; Wiley: New York, 1979."},{"key":"357021_CR10","doi-asserted-by":"crossref","first-page":"157","DOI":"10.1002\/jcc.540020204","volume":"2","author":"G. Klopman","year":"1981","unstructured":"Klopman, G. and Iroff, L., J. Comput. Chem., 2 (1981) 157.","journal-title":"J. Comput. Chem."},{"key":"357021_CR11","doi-asserted-by":"crossref","first-page":"272","DOI":"10.1002\/jps.2600810317","volume":"81","author":"N. Bodor","year":"1992","unstructured":"Bodor, N. and Huang, M-J., J. Pharm. Sci., 81 (1992) 272.","journal-title":"J. Pharm. Sci."},{"key":"357021_CR12","doi-asserted-by":"crossref","first-page":"1281","DOI":"10.1021\/cr00020a001","volume":"93","author":"A. Leo","year":"1993","unstructured":"Leo, A., Chem. Rev., 93 (1993) 1281.","journal-title":"Chem. Rev."},{"key":"357021_CR13","doi-asserted-by":"crossref","first-page":"752","DOI":"10.1021\/ci00020a009","volume":"34","author":"G. Klopman","year":"1994","unstructured":"Klopman, G.; Li, J-Y.; Wang, S. and Dimayuga, M., J. Chem. Inf. Comput. Sci., 34 (1994) 752.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"357021_CR14","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1002\/jps.2600840120","volume":"84","author":"W. M. Meylan","year":"1995","unstructured":"Meylan, W. M. and Howard, P. H., J. Pharm. Sci., 84 (1995) 83.","journal-title":"J. Pharm. Sci."},{"key":"357021_CR15","doi-asserted-by":"crossref","first-page":"615","DOI":"10.1021\/ci960169p","volume":"37","author":"R. Wang","year":"1997","unstructured":"Wang, R.; Fu, Y. and Lai, L., J. Chem. Inf. Comput. Sci. 37 (1997) 615.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"357021_CR16","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1039\/a604687h","volume":"2","author":"M. Haeberlin","year":"1997","unstructured":"Haeberlin, M. and Brinck, T., J. Chem. Soc. Perkin Trans. 2, (1997) 289.","journal-title":"J. Chem. Soc. Perkin Trans."},{"key":"357021_CR17","doi-asserted-by":"crossref","first-page":"3404","DOI":"10.1021\/jp9638503","volume":"101","author":"N. Bodor","year":"1997","unstructured":"Bodor, N. and Buchwald, P., J. Phys. Chem., 101 (1997) 3404.","journal-title":"J. Phys. Chem."},{"key":"357021_CR18","doi-asserted-by":"crossref","first-page":"353","DOI":"10.2174\/0929867305666220319102516","volume":"5","author":"P. Buchwald","year":"1998","unstructured":"Buchwald, P. and Bodor, N., Current. Med. Chem., 5 (1998) 353.","journal-title":"Current. Med. Chem."},{"key":"357021_CR19","doi-asserted-by":"crossref","first-page":"9480","DOI":"10.1021\/ja00025a009","volume":"113","author":"N. Bodor","year":"1991","unstructured":"Bodor, N. and Huang, M-J., J.Am.Chem.Soc., 113 (1991) 9480.","journal-title":"J.Am.Chem.Soc."},{"key":"357021_CR20","doi-asserted-by":"crossref","first-page":"142","DOI":"10.1007\/s008940050027","volume":"3","author":"A. Breindl","year":"1997","unstructured":"Breindl, A.; Beck, N.; Clark, T. and Glen, R. C., J. Mol. Model., 3 (1997) 142.","journal-title":"J. Mol. Model."},{"key":"357021_CR21","doi-asserted-by":"crossref","first-page":"224","DOI":"10.1002\/qsar.19970160306","volume":"16","author":"K.-J. Schaper","year":"1997","unstructured":"Schaper, K.-J. and Samitier, M. L. R., Quant. Struct.-Act. Relat. 16 (1997) 224.","journal-title":"Quant. Struct.-Act. Relat."},{"key":"357021_CR22","doi-asserted-by":"crossref","first-page":"659","DOI":"10.1016\/S0223-5234(98)80024-X","volume":"33","author":"J. Devillers","year":"1998","unstructured":"Devillers, J.; Domine, D. and Guillon, C., Eur. J. Med. Chem. 33 (1998) 659.","journal-title":"Eur. J. Med. Chem."},{"key":"357021_CR23","doi-asserted-by":"crossref","first-page":"450","DOI":"10.1021\/js960358m","volume":"86","author":"J. J. Huuskonen","year":"1997","unstructured":"Huuskonen, J. J.; Salo, M. and Taskinen, J., J. Pharm. Sci. 86 (1997) 450.","journal-title":"J. Pharm. Sci."},{"key":"357021_CR24","doi-asserted-by":"crossref","first-page":"450","DOI":"10.1021\/ci970100x","volume":"38","author":"J. J. Huuskonen","year":"1998","unstructured":"Huuskonen, J. J.; Salo, M. and Taskinen, J., J. Chem. Inf. Comput. Sci., 38 (1998) 450.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"357021_CR25","doi-asserted-by":"crossref","first-page":"1081","DOI":"10.1016\/S0223-5234(00)01186-7","volume":"35","author":"J.J. Huuskonen","year":"2000","unstructured":"Huuskonen, J.J., Rantanen, J. and Livingstone, D., Eur. J. Med. Chem., 35 (2000) 1081.","journal-title":"Eur. J. Med. Chem."},{"key":"357021_CR26","doi-asserted-by":"crossref","first-page":"773","DOI":"10.1021\/ci9901338","volume":"40","author":"J. J. Huuskonen","year":"2000","unstructured":"Huuskonen, J. J., J. Chem. Inf. Comput. Sci., 40 (2000) 773.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"357021_CR27","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1021\/js980266s","volume":"88","author":"J. J. Huuskonen","year":"1999","unstructured":"Huuskonen, J. J.; Villa, A. E. P. and Tetko, I. V., J. Pharm. Sci. 88 (1999) 229.","journal-title":"J. Pharm. Sci."},{"key":"357021_CR28","doi-asserted-by":"crossref","first-page":"947","DOI":"10.1021\/ci9904261","volume":"40","author":"J. J. Huuskonen","year":"2000","unstructured":"Huuskonen, J. J.; Livingstone, D.J. and Tetko, I. V., J. Chem. Inf. Comput. Sci., 40 (2000) 947.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"357021_CR29","doi-asserted-by":"crossref","first-page":"1039","DOI":"10.1021\/ci00028a014","volume":"35","author":"L.H. Hall","year":"1995","unstructured":"Hall, L.H. and Kier, L.B., J. Chem. Inf. Comput. Sci. 35 (1995) 1039.","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"357021_CR30","first-page":"203","volume-title":"Quantitative Approaches to Drug Design","author":"R.M. Szydlo","year":"1983","unstructured":"Szydlo, R.M., Ford M.G., Greenwood, R.G. and Salt, D.W., In Dearden, J.C. (ed.), Quantitative Approaches to Drug Design, Elsevier, Amsterdam, 1983, pp. 203-14."},{"key":"357021_CR31","first-page":"285","volume-title":"QSAR and Strategies in the Design of Bioactive Compounds","author":"W. I. Laass","year":"1985","unstructured":"Laass, W., In Seydel, J.K. (ed.), QSAR and Strategies in the Design of Bioactive Compounds, VCH, Weinheim, 1985, pp. 285-289."},{"key":"357021_CR32","first-page":"389","volume-title":"QSAR and Strategies in the Design of Bioactive Compounds","author":"B. I. Bordas","year":"1985","unstructured":"Bordas, B., In Seydel, J.K. (ed.), QSAR and Strategies in the Design of Bioactive Compounds, VCH, Weinheim, 1985, pp. 389-392."},{"key":"357021_CR33","first-page":"265","volume-title":"Chemometric Methods in Molecular Design","author":"M.G. Ford","year":"1995","unstructured":"Ford, M.G. and Salt, D.W., In van de Waterbeemd, H. (ed.), Chemometric Methods in Molecular Design, VCH, Weinheim, 1995, pp. 265-282."},{"key":"357021_CR34","volume-title":"AQUASOL dATAbASE of Aqueous Solubility","year":"1990","unstructured":"Yalkowsky, S.H. and Dannenfelser, R-M. (ed.), AQUASOL dATAbASE of Aqueous Solubility, College of Pharmacy, University of Arizona, Arizona, USA, 1990."},{"key":"357021_CR35","unstructured":"Biobyte, Corp., 201W. Fourth St., Suite #204, Claremont, CA 91711, USA."},{"key":"357021_CR36","doi-asserted-by":"crossref","first-page":"976","DOI":"10.1248\/cpb.42.976","volume":"42","author":"I. Moriguchi","year":"1994","unstructured":"Moriguchi, I., Hirono, S., Nakagome, I. And Hirono, H. Chem. Pharm. Bull., 42 (1994) 976-978.","journal-title":"Chem. Pharm. Bull."},{"key":"357021_CR37","doi-asserted-by":"crossref","first-page":"1239","DOI":"10.1016\/0045-6535(93)90179-9","volume":"26","author":"S. Yalkowsky","year":"1993","unstructured":"Yalkowsky, S., Chemosphere 26 (1993) 1239-1261.","journal-title":"Chemosphere"},{"key":"357021_CR38","unstructured":"BMDP Statistical Software Manual, Dixon, W.J. (ed.) University of California Press, 1990."},{"key":"357021_CR39","doi-asserted-by":"crossref","first-page":"794","DOI":"10.1021\/ci950204c","volume":"36","author":"I.V. Tetko","year":"1996","unstructured":"Tetko, I.V., Villa, A.E.P. and Livingstone, D.J., J. Chem. Inf. Comput. Sci, 36 (1996) 794.","journal-title":"J. Chem. Inf. Comput. Sci"},{"key":"357021_CR40","doi-asserted-by":"crossref","first-page":"645","DOI":"10.1016\/S0960-894X(01)81246-4","volume":"3","author":"J.H. Wikel","year":"1993","unstructured":"Wikel, J.H. and Dow, E.R., BioMed. Chem. Lett. 3 (1993) 645.","journal-title":"BioMed. Chem. Lett."},{"key":"357021_CR41","doi-asserted-by":"crossref","first-page":"2061","DOI":"10.1016\/0045-6535(95)00084-L","volume":"30","author":"R. K\u00fchne","year":"1995","unstructured":"K\u00fchne, R., Ebert, R.-U., Kleint, F., Scmidt, G. and Sch\u00fc\u00fcrmann, G. Chemosphere 30 (1995) 2061","journal-title":"Chemosphere"},{"key":"357021_CR42","doi-asserted-by":"crossref","first-page":"474","DOI":"10.1021\/ci00009a013","volume":"32","author":"G. Klopman","year":"1992","unstructured":"Klopman, G., Wang, S., Balthasar, D.M., J.Chem.Inf.Comput.Sci. 32 (1992) 474","journal-title":"J.Chem.Inf.Comput.Sci."},{"key":"357021_CR43","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1037\/h0026143","volume":"70","author":"D. K. Stewart","year":"1968","unstructured":"Stewart, D. K. and Love, W. A. Psychol. Bull., 70 (1968) 160.","journal-title":"Psychol. Bull."},{"key":"357021_CR44","first-page":"337","volume-title":"Advances in Intelligent Data Analysis","author":"C.M. Roadknight","year":"1997","unstructured":"Roadknight, C.M., Palmer-Brown, D. and Mills, G.E., In Liu, X., Cohen, P. and Berthold, M. (eds), Advances in Intelligent Data Analysis, Springer-Verlag, Berlin, 1997, pp. 337-346."}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1023\/A:1012284411691.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1023\/A:1012284411691\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1023\/A:1012284411691.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,6,6]],"date-time":"2025-06-06T08:48:03Z","timestamp":1749199683000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1023\/A:1012284411691"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2001,8]]},"references-count":44,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2001,8]]}},"alternative-id":["357021"],"URL":"https:\/\/doi.org\/10.1023\/a:1012284411691","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2001,8]]}}}