{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T08:07:49Z","timestamp":1765354069424},"reference-count":62,"publisher":"American Chemical Society (ACS)","issue":"2","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2007,3,1]]},"DOI":"10.1021\/ci600205g","type":"journal-article","created":{"date-parts":[[2007,1,23]],"date-time":"2007-01-23T14:19:01Z","timestamp":1169561941000},"page":"407-424","source":"Crossref","is-referenced-by-count":65,"title":["Accurate Solubility Prediction with Error Bars for Electrolytes:\u2009 A Machine Learning Approach"],"prefix":"10.1021","volume":"47","author":[{"given":"Anton","family":"Schwaighofer","sequence":"first","affiliation":[{"name":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28\/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"}]},{"given":"Timon","family":"Schroeter","sequence":"additional","affiliation":[{"name":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28\/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"}]},{"given":"Sebastian","family":"Mika","sequence":"additional","affiliation":[{"name":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28\/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"}]},{"given":"Julian","family":"Laub","sequence":"additional","affiliation":[{"name":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28\/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"}]},{"given":"Antonius","family":"ter Laak","sequence":"additional","affiliation":[{"name":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28\/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"}]},{"given":"Detlev","family":"S\u00fclzle","sequence":"additional","affiliation":[{"name":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28\/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"}]},{"given":"Ursula","family":"Ganzer","sequence":"additional","affiliation":[{"name":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28\/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"}]},{"given":"Nikolaus","family":"Heinrich","sequence":"additional","affiliation":[{"name":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28\/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"}]},{"given":"Klaus-Robert","family":"M\u00fcller","sequence":"additional","affiliation":[{"name":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28\/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"}]}],"member":"316","published-online":{"date-parts":[[2007,1,23]]},"reference":[{"key":"ci600205gb00001\/ci600205gb00001_1","doi-asserted-by":"crossref","first-page":"734","DOI":"10.2533\/000942903777678641","volume":"57","author":"Clarke E. D.","year":"2003","journal-title":"Chimia"},{"key":"ci600205gb00002\/ci600205gb00002_1","first-page":"2152","volume":"43","author":"Hou T.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00003\/ci600205gb00003_1","first-page":"777","volume":"40","author":"Huuskonen J","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00004\/ci600205gb00004_1","first-page":"1493","volume":"41","author":"Tetko I. V.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00005\/ci600205gb00005_1","first-page":"829","volume":"22","author":"Yan A.","year":"2003","journal-title":"QSAR Comb. Sci."},{"key":"ci600205gb00006\/ci600205gb00006_1","doi-asserted-by":"crossref","first-page":"1084","DOI":"10.1021\/ci034006u","volume":"43","author":"Wegner J. K.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00007\/ci600205gb00007_1","first-page":"434","volume":"43","author":"Yan A.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00008\/ci600205gb00008_1","first-page":"1639","volume":"41","author":"Liu R.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00009\/ci600205gb00009_1","doi-asserted-by":"crossref","first-page":"1005","DOI":"10.1021\/ci034243x","volume":"44","author":"Delaney J. S.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00010\/ci600205gb00010_1","doi-asserted-by":"crossref","first-page":"1616","DOI":"10.1021\/ci010363y","volume":"41","author":"Bruneau P","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00011\/ci600205gb00011_1","first-page":"1207","volume":"41","author":"Yaffe D.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00012\/ci600205gb00012_1","doi-asserted-by":"crossref","first-page":"1249","DOI":"10.1021\/ci0202685","volume":"42","author":"Engkvist O.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00013\/ci600205gb00013_1","first-page":"87","volume":"18","author":"Yan A.","year":"2004","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci600205gb00014\/ci600205gb00014_1","first-page":"275","volume":"44","author":"Hou T. J.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00015\/ci600205gb00015_1","doi-asserted-by":"crossref","first-page":"318","DOI":"10.1002\/qsar.200410011","volume":"23","author":"Fr\u00f6hlich H.","year":"2004","journal-title":"QSAR Comb. Sci."},{"key":"ci600205gb00016\/ci600205gb00016_1","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1021\/ci049744c","volume":"45","author":"Clark M","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ci600205gb00017\/ci600205gb00017_1","volume-title":"Eberhard-Karls-Universit\u00e4t T\u00fcbingen","author":"Rapp F.-R. Ph.D.","year":"2005"},{"key":"ci600205gb00018\/ci600205gb00018_1","doi-asserted-by":"crossref","first-page":"241","DOI":"10.2174\/092986706775197917","volume":"13","author":"Balakin K. V.","year":"2006","journal-title":"Curr. Med. Chem."},{"key":"ci600205gb00019\/ci600205gb00019_1","doi-asserted-by":"crossref","first-page":"E40","DOI":"10.1208\/aapsj080104","volume":"8","author":"Johnson S. R.","year":"2006","journal-title":"The AAPS J."},{"key":"ci600205gb00020\/ci600205gb00020_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"},{"key":"ci600205gb00021\/ci600205gb00021_1","volume-title":"Learning with Kernels","author":"Sch\u00f6lkopf B.","year":"2002"},{"key":"ci600205gb00022\/ci600205gb00022_1","first-page":"253","volume":"45","author":"M\u00fcller K.-R.","year":"2005","journal-title":"J. Chem. Inf. Model"},{"key":"ci600205gb00023\/ci600205gb00023_1","volume-title":"Pattern Classification","author":"Duda R. O.","year":"2000","edition":"2"},{"key":"ci600205gb00024\/ci600205gb00024_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-0-387-21606-5","volume-title":"The Elements of Statistical Learning","author":"Hastie T.","year":"2001"},{"key":"ci600205gb00025\/ci600205gb00025_1","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198538493.001.0001","volume-title":"Neural Networks for Pattern Recognition","author":"Bishop C. M.","year":"1995"},{"key":"ci600205gb00026\/ci600205gb00026_1","doi-asserted-by":"crossref","unstructured":"Orr, G.; M\u00fcller, K.R., Eds.Neural Networks:\u2009 Tricks of the Trade;Springer LNCS:\u2009 1998; Vol. 1524.","DOI":"10.1007\/3-540-49430-8"},{"key":"ci600205gb00027\/ci600205gb00027_1","volume-title":"Wiley-VCH","author":"Chemoinformatics A","year":"2003"},{"key":"ci600205gb00028\/ci600205gb00028_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-2440-0","volume-title":"The Nature of Statistical Learning Theory","author":"Vapnik V. N.","year":"1995"},{"key":"ci600205gb00029\/ci600205gb00029_1","first-page":"201","volume":"12","author":"M\u00fcller K.-R.","year":"2001","journal-title":"IEEE Trans. Neural Networks"},{"key":"ci600205gb00030\/ci600205gb00030_1","doi-asserted-by":"crossref","first-page":"1978","DOI":"10.1021\/ci049850e","volume":"44","author":"Merkwirth C.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00031\/ci600205gb00031_1","doi-asserted-by":"crossref","first-page":"1889","DOI":"10.1021\/ci0341161","volume":"43","author":"Byvatov E.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00032\/ci600205gb00032_1","first-page":"74","volume-title":"Advances in Large Margin Classifiers","author":"Platt J.","year":"1999"},{"key":"ci600205gb00033\/ci600205gb00033_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4612-0745-0","volume-title":"Bayesian Learning for Neural Networks","author":"Neal R. M.","year":"1996"},{"key":"ci600205gb00034\/ci600205gb00034_1","doi-asserted-by":"crossref","DOI":"10.7551\/mitpress\/3206.001.0001","volume-title":"Gaussian Processes for Machine Learning","author":"Rasmussen C. E.","year":"2005"},{"key":"ci600205gb00035\/ci600205gb00035_1","first-page":"501","volume-title":"Bayesian Statistics 6","volume":"6","author":"Neal R. M.","year":"1998"},{"key":"ci600205gb00036\/ci600205gb00036_1","unstructured":"Schwaighofer, A.; Grigora\u015f, M.; Tresp, V.; Hoffmann, C. GPPS:\u2009 A Gaussian Process Positioning System for Cellular Networks. InAdvancesin Neural Information Processing Systems 16; Thrun, S., Saul, L., Sch\u00f6lkopf, B., Eds.; MIT Press: 2004; pp 579\u2212586."},{"key":"ci600205gb00037\/ci600205gb00037_1","doi-asserted-by":"crossref","first-page":"382","DOI":"10.1109\/TBME.2003.808827","volume":"50","author":"Schwaighofer A.","year":"2003","journal-title":"IEEE Trans. Biomed. Eng."},{"key":"ci600205gb00038\/ci600205gb00038_1","first-page":"1019","volume-title":"Machine Learning:\u2009 Proceedings of the 22nd International Conference (ICML 2005)","author":"Yu K.","year":"2005"},{"key":"ci600205gb00039\/ci600205gb00039_1","first-page":"835","volume":"41","author":"Burden F. R","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00040\/ci600205gb00040_1","doi-asserted-by":"crossref","first-page":"469","DOI":"10.1080\/10629360108035385","volume":"12","author":"Enot D.","year":"2001","journal-title":"SAR QSAR Environ. Res."},{"key":"ci600205gb00041\/ci600205gb00041_1","doi-asserted-by":"crossref","first-page":"1653","DOI":"10.1021\/ci034255i","volume":"44","author":"Tino P.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00042\/ci600205gb00042_1","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1002\/jcc.1168","volume":"23","author":"Klamt A.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ci600205gb00043\/ci600205gb00043_1","doi-asserted-by":"crossref","first-page":"1859","DOI":"10.1021\/ci034107s","volume":"43","author":"Lind P.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00044\/ci600205gb00044_1","volume-title":"Estimation of Aqueous Solubility","author":"Equbits LLC","year":"2003"},{"key":"ci600205gb00045\/ci600205gb00045_1","doi-asserted-by":"crossref","first-page":"658","DOI":"10.1021\/ci0503210","volume":"46","author":"G\u00f6ller A. H.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ci600205gb00046\/ci600205gb00046_1","volume-title":"Corina v3.1","author":"Sadowski J."},{"key":"ci600205gb00047\/ci600205gb00047_1","volume-title":"DRAGON v1.2","author":"Todeschini R."},{"key":"ci600205gb00048\/ci600205gb00048_1","first-page":"398","volume":"22","author":"Bergstr\u00f6m C. A. S.","year":"2004","journal-title":"Eur. J. Pharm. Sci."},{"key":"ci600205gb00049\/ci600205gb00049_1","doi-asserted-by":"crossref","first-page":"92","DOI":"10.1023\/A:1025358319677","volume":"17","author":"Stouch T.","year":"2003","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci600205gb00050\/ci600205gb00050_1","first-page":"472","volume":"5","author":"Kariv I.","year":"2002","journal-title":"Comb. Chem. High Throughput Screening"},{"key":"ci600205gb00051\/ci600205gb00051_1","volume-title":"Environmental Science Center:\u2009 Syracuse","author":"Physical"},{"key":"ci600205gb00053\/ci600205gb00053_1","volume-title":"The Arizona Database of Aqueous Solubility","author":"Yalkowsky S."},{"key":"ci600205gb00054\/ci600205gb00054_1","first-page":"1217","volume":"41","author":"Ran Y.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci600205gb00055\/ci600205gb00055_1","doi-asserted-by":"crossref","first-page":"752","DOI":"10.1023\/A:1012284411691","volume":"15","author":"Livingstone D. J.","year":"2001","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci600205gb00056\/ci600205gb00056_1","volume-title":"DRAGON For Windows and Linux","author":"Todeschini R.","year":"2006"},{"key":"ci600205gb00057\/ci600205gb00057_1","volume-title":"Ser. B:\u2009 Methodological","author":"O'Hagan A.","year":"1978"},{"key":"ci600205gb00058\/ci600205gb00058_1","first-page":"560","volume":"23","author":"Zhu C.","year":"1997","journal-title":"ACM Trans. Math. Software"},{"key":"ci600205gb00062\/ci600205gb00062_1","first-page":"4557","volume":"31","author":"Hong C.-S.","year":"1995","journal-title":"Chemosphere"},{"key":"ci600205gb00063\/ci600205gb00063_1","first-page":"3552","volume":"36","author":"Huang Q.","year":"2006","journal-title":"Water Res."},{"key":"ci600205gb00064\/ci600205gb00064_1","volume-title":"Technische Universit\u00e4t Darmstadt","author":"Kuss M. Ph.D.","year":"2006"},{"key":"ci600205gb00065\/ci600205gb00065_1","volume-title":"Merck Publications:","author":"The Merck Index","year":"1996"},{"key":"ci600205gb00066\/ci600205gb00066_1","doi-asserted-by":"crossref","first-page":"392","DOI":"10.1021\/js950367f","volume":"85","author":"Said A.","year":"1996","journal-title":"J. Pharm. Sci."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci600205g","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,2,10]],"date-time":"2024-02-10T11:35:06Z","timestamp":1707564906000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci600205g"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2007,1,23]]},"references-count":62,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2007,3,1]]}},"alternative-id":["10.1021\/ci600205g"],"URL":"https:\/\/doi.org\/10.1021\/ci600205g","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2007,1,23]]}}}