{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,27]],"date-time":"2026-01-27T20:22:58Z","timestamp":1769545378840,"version":"3.49.0"},"reference-count":70,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2010,3,22]]},"DOI":"10.1021\/ci900377e","type":"journal-article","created":{"date-parts":[[2010,1,20]],"date-time":"2010-01-20T14:29:25Z","timestamp":1263997765000},"page":"404-414","source":"Crossref","is-referenced-by-count":23,"title":["Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier"],"prefix":"10.1021","volume":"50","author":[{"given":"Christian","family":"Kramer","sequence":"first","affiliation":[{"name":"Department of Lead Discovery, Boehringer-Ingelheim Pharma GmbH & Co. KG, 88397 Biberach, Germany, Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 52, 91052 Erlangen, Germany, and Centre for Molecular Design, University of Portsmouth, Mercantile House, Hampshire Terrace, Portsmouth, PO1 2EG, United Kingdom"}]},{"given":"Bernd","family":"Beck","sequence":"additional","affiliation":[{"name":"Department of Lead Discovery, Boehringer-Ingelheim Pharma GmbH & Co. KG, 88397 Biberach, Germany, Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 52, 91052 Erlangen, Germany, and Centre for Molecular Design, University of Portsmouth, Mercantile House, Hampshire Terrace, Portsmouth, PO1 2EG, United Kingdom"}]},{"given":"Timothy","family":"Clark","sequence":"additional","affiliation":[{"name":"Department of Lead Discovery, Boehringer-Ingelheim Pharma GmbH & Co. KG, 88397 Biberach, Germany, Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 52, 91052 Erlangen, Germany, and Centre for Molecular Design, University of Portsmouth, Mercantile House, Hampshire Terrace, Portsmouth, PO1 2EG, United Kingdom"}]}],"member":"316","published-online":{"date-parts":[[2010,1,20]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"1634","DOI":"10.1023\/A:1026195503465","volume":"20","author":"Xia X.","year":"2003","journal-title":"Pharm. Res."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"223","DOI":"10.2174\/092986706775197917","volume":"13","author":"Balakin K. V.","year":"2006","journal-title":"Curr. Med. Chem."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"3572","DOI":"10.1021\/jm020266b","volume":"46","author":"Cheng A.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1517\/17460441.1.1.31","volume":"1","author":"Dearden J. C.","year":"2006","journal-title":"Exp. Opin. Drug Discovery"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"1000","DOI":"10.1021\/ci034243x","volume":"44","author":"Delaney J. S.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"7944","DOI":"10.1016\/j.bmc.2008.07.067","volume":"16","author":"Duchowicz P. R.","year":"2008","journal-title":"Bioorg. Med. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1016\/j.ejmech.2007.04.009","volume":"43","author":"Du-Cuny L.","year":"2008","journal-title":"Eur. J. Med. Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"167","DOI":"10.2174\/1389557043487466","volume":"4","author":"Eros D.","year":"2004","journal-title":"Mini Rev. Med. Chem."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"497","DOI":"10.1023\/A:1015103914543","volume":"19","author":"Gao H.","year":"2002","journal-title":"Pharm. Res."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"773","DOI":"10.1021\/ci9901338","volume":"40","author":"Huuskonen J.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"311","DOI":"10.2174\/1386207013331147","volume":"4","author":"Huuskonen J.","year":"2001","journal-title":"Comb. Chem. High Throughput Screening"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"491","DOI":"10.1002\/etc.5620200306","volume":"20","author":"Huuskonen J.","year":"2001","journal-title":"Environ. Toxicol. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1080\/10629360802083855","volume":"19","author":"Huuskonen J.","year":"2008","journal-title":"SAR QSAR Environ. Res."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1023\/A:1011111506388","volume":"15","author":"Klamt A.","year":"2001","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"2891","DOI":"10.1021\/jm701407x","volume":"51","author":"Lamanna C.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1633","DOI":"10.1021\/ci010289j","volume":"41","author":"Liu R.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1289","DOI":"10.1021\/ci800058v","volume":"48","author":"Llinas A.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"674","DOI":"10.1021\/ci0202741","volume":"43","author":"Manallack D. T.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"150","DOI":"10.1021\/ci060164k","volume":"47","author":"Palmer D. S.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"651","DOI":"10.1007\/s10822-007-9160-9","volume":"21","author":"Schroeter T. S.","year":"2007","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"407","DOI":"10.1021\/ci600205g","volume":"47","author":"Schwaighofer A.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1016\/j.ijpharm.2006.06.009","volume":"325","author":"Tantishaiyakul V.","year":"2006","journal-title":"Int. J. Pharm."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"1829","DOI":"10.1002\/cbdv.200490137","volume":"1","author":"Votano J. R.","year":"2004","journal-title":"Chem. Biodiversity"},{"key":"ref24\/cit24","first-page":"1477","volume":"44","author":"Bergstr\u00f6m C. A. S.","year":"2004","journal-title":"J. Chem. Inf. Model."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1016\/j.ijpharm.2006.04.022","volume":"319","author":"Jain N.","year":"2006","journal-title":"Int. J. Pharm."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1002\/qsar.200430862","volume":"23","author":"Raevsky O. A.","year":"2004","journal-title":"QSAR Comb. Sci."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"30","DOI":"10.1021\/ci049744c","volume":"45","author":"Clark M.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1021\/ci049797u","volume":"45","author":"Catana C.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"75","DOI":"10.1023\/B:jcam.0000030031.81235.05","volume":"18","author":"Yan A.","year":"2004","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"1855","DOI":"10.1021\/ci034107s","volume":"43","author":"Lind P.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref31\/cit31","unstructured":"Todeschini, R.; Consonni, V.; Mauri, A.; Paven, M.DRAGON for Windows and Linux;Talete SRL:Milano, Italy, 2007, accessible viahttp:\/\/www.talete.mi.it."},{"key":"ref32\/cit32","unstructured":"Molecular Operating Environment 2008.10;Chemical Computing Group:Montreal, Quebec, Canada, 2008."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1021\/ci600332j","volume":"47","author":"Bruce C. L.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref34\/cit34","unstructured":"Tetko, I. V.VCCLAB, Virtual Computational Chemistry Laboratory (http:\/\/www.vcclab.org), 2005."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1002\/jps.21494","volume":"98","author":"Mannhold R.","year":"2008","journal-title":"J. Pharm. Sci."},{"key":"ref36\/cit36","unstructured":"Syracuse Research Corporation. The Physical Properties Database (PHYSPROP);SRC Environmental Science Center:Syracuse, NY."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"1529","DOI":"10.1002\/cmdc.200900205","volume":"4","author":"Kramer C.","year":"2009","journal-title":"ChemMedChem"},{"key":"ref38\/cit38","unstructured":"JChem, version 5.1;ChemAxon:Budapest, Hungary, 2008."},{"key":"ref39\/cit39","unstructured":"ParaSurf08;CEPOS Insilico Ltd.:Erlangen, Germany, 2008."},{"key":"ref40\/cit40","unstructured":"VolSurf, version 4;Molecular Discovery Ltd.:Pinner, U.K., 2008."},{"key":"ref41\/cit41","unstructured":"Chang, C.C.; Lin, C.J.LIBSVM: A Library for Support Vector Machines; 2001. Software available athttp:\/\/www.csie.ntu.edu.tw\/\u223ccjlin."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1023\/A:1009715923555","volume":"2","author":"Burges C. J. C.","year":"1998","journal-title":"Data Min. Knowledge Discovery"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1016\/S0925-2312(03)00374-6","volume":"55","author":"Norinder U.","year":"2003","journal-title":"Neurocomputing"},{"key":"ref44\/cit44","unstructured":"Neal, R.Software for Flexible Bayesian Modeling and Markov Chain Sampling, release 2004-11-10;University of Toronto:Toronto, Canada, 2004."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4612-0745-0","volume-title":"Bayesian Learning for Neural Networks","volume":"118","author":"Neal R. M.","year":"1996"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"1423","DOI":"10.1021\/ci000450a","volume":"40","author":"Burden F. R.","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","volume":"45","author":"Breiman L.","year":"2001","journal-title":"Machine Learning"},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"1947","DOI":"10.1021\/ci034160g","volume":"43","author":"Svetnik V.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref49\/cit49","volume-title":"Classification and Regression Trees","author":"Breiman L.","year":"1984"},{"key":"ref50\/cit50","volume-title":"Molecular Connectivity in Structure-Activity Analysis","author":"Hall L. H.","year":"1986"},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1021\/ci00063a011","volume":"29","author":"Burden F. R.","year":"1989","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","DOI":"10.1002\/3527601643","volume-title":"Chemoinformatics","author":"Gasteiger J.","year":"2003"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"3902","DOI":"10.1021\/ja00299a024","volume":"107","author":"Dewar M. J. S.","year":"1985","journal-title":"J. Am. Chem. Soc."},{"key":"ref54\/cit54","unstructured":"CORINA, version 3.4;Molecular Networks Inc.:Erlangen, Germany, 2006."},{"key":"ref55\/cit55","unstructured":"Clark, T.; Alex, A.; Beck, A.; Burkhardt, F.; Chandrasekhar, J.; Gedeck, P.; Horn, A. H. C.; Hutter, M.; Martin, B.; Rauhut, G.; Sauer, W.; Schindler, T.; Steinke, T.VAMP, version 8.2;Accelrys Inc.:San Diego, CA, 2002."},{"key":"ref56\/cit56","first-page":"8","volume-title":"Encyclopedia of Computational Chemistry","author":"Holder A. J.","year":"1998"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/S0166-1280(99)00360-7","volume":"503","author":"Cruciani G.","year":"2000","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1021\/jm00145a002","volume":"28","author":"Goodford P. J.","year":"1985","journal-title":"J. Med. Chem."},{"key":"ref59\/cit59","doi-asserted-by":"crossref","first-page":"559","DOI":"10.1080\/14786440109462720","volume":"2","author":"Pearson K.","year":"1901","journal-title":"Philos. Mag."},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1021\/js950285r","volume":"85","author":"Palm K.","year":"1996","journal-title":"J. Pharm. Sci."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"1017","DOI":"10.1021\/op030026l","volume":"7","author":"Threlfall T.","year":"2003","journal-title":"Org. Process Res. Dev."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","unstructured":"Kramer, C.; Beck, B.; Clark, T.A Surface-Integral Model for logPOW,J. Chem. Inf. Model. 2010, 50, in press.","DOI":"10.1021\/ci900431f"},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"457","DOI":"10.1021\/ci0004614","volume":"41","author":"Chalk A. J.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref64\/cit64","unstructured":"Clark, T.Modelling the Chemistry: Time to Break the Mould? InEuroQSAR 2002: Designing Drugs and Crop Protectants: Processes, Problems and Solutions;Ford, M. G.; Livingstone, D. J.; Dearden, J. C.; van de Waterbeemd, H., Eds.Blackwell Publishing:Oxford, U.K., 2002; pp111\u2212121."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"1289","DOI":"10.1021\/ci800436c","volume":"49","author":"Hopfinger A. J.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1016\/S0166-1280(97)00162-0","volume":"425","author":"Murray J. S.","year":"1998","journal-title":"J. Mol. Struct.: THEOCHEM"},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"76","DOI":"10.1021\/ci00001a012","volume":"31","author":"Hall L. H.","year":"1991","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref68\/cit68","volume-title":"Molecular Structure Descriptors: The Electrotopological State","author":"Kier L. B.","year":"1999"},{"key":"ref69\/cit69","unstructured":"Beck, B.unpublished results."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/S1093-3263(01)00123-1","volume":"20","author":"Golbraikh A.","year":"2002","journal-title":"J. Mol. Graph. Model."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci900377e","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,24]],"date-time":"2023-03-24T11:57:32Z","timestamp":1679659052000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci900377e"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,1,20]]},"references-count":70,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2010,3,22]]}},"alternative-id":["10.1021\/ci900377e"],"URL":"https:\/\/doi.org\/10.1021\/ci900377e","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,1,20]]}}}