{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,15]],"date-time":"2026-04-15T20:07:28Z","timestamp":1776283648420,"version":"3.50.1"},"reference-count":49,"publisher":"American Chemical Society (ACS)","issue":"6","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2012,6,25]]},"DOI":"10.1021\/ci300124c","type":"journal-article","created":{"date-parts":[[2012,5,21]],"date-time":"2012-05-21T16:31:54Z","timestamp":1337617914000},"page":"1686-1697","source":"Crossref","is-referenced-by-count":274,"title":["A Bayesian Approach to <i>in Silico<\/i> Blood-Brain Barrier Penetration Modeling"],"prefix":"10.1021","volume":"52","author":[{"given":"Ines Filipa","family":"Martins","sequence":"first","affiliation":[]},{"given":"Ana L.","family":"Teixeira","sequence":"additional","affiliation":[{"name":"CQB - Centro de Quimica e Bioquimica,\rFaculty of Sciences, University of Lisbon, Lisbon, Portugal"}]},{"given":"Luis","family":"Pinheiro","sequence":"additional","affiliation":[]},{"given":"Andre O.","family":"Falcao","sequence":"additional","affiliation":[]}],"member":"316","published-online":{"date-parts":[[2012,6,6]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9780511570216","volume-title":"Introduction to the Blood-Brain Barrier: Methodology, biology and pathology","author":"Pardridge W. M.","year":"1998"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1602\/neurorx.2.1.3","volume":"2","author":"Pardridge W. M.","year":"2005","journal-title":"NeuroRx"},{"key":"ref3\/cit3","first-page":"36","volume":"8","author":"King A.","year":"2011","journal-title":"Chem. World"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"1902","DOI":"10.1007\/s11095-008-9609-0","volume":"25","author":"Zhang L.","year":"2008","journal-title":"Pharm. Res."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1021\/ci600312d","volume":"47","author":"Zhao Y. H.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1016\/S0223-5234(03)00012-6","volume":"38","author":"Di L.","year":"2003","journal-title":"Eur. J. Med. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"39","DOI":"10.5455\/jeim.041211.hp.002","volume":"2","author":"Lu J.","year":"2012","journal-title":"J. Exp. Integr. Med."},{"key":"ref8\/cit8","first-page":"89","volume":"8","author":"Cucullo L.","year":"2005","journal-title":"Curr. Opin. Drug Discovery Dev."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1124\/jpet.104.075705","volume":"315","author":"Goodwin J. T.","year":"2005","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"1283","DOI":"10.1007\/s11095-009-9832-3","volume":"26","author":"Ekins S.","year":"2009","journal-title":"Pharm. Res."},{"issue":"1","key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"S3","DOI":"10.1186\/1471-2377-9-S1-S3","volume":"9","author":"Banks W. A.","year":"2009","journal-title":"BMC Neurol."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"118","DOI":"10.1016\/S0925-4439(02)00074-1","volume":"1587","author":"Ooms F.","year":"2002","journal-title":"Biochim. Biophys. Acta"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1089\/10665270260518317","volume":"9","author":"Doniger S.","year":"2000","journal-title":"J. Comput. Biol."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1376","DOI":"10.1021\/ci050135u","volume":"45","author":"Li H.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"4942","DOI":"10.1021\/jm990017w","volume":"42","author":"Ajay","year":"1999","journal-title":"J. Med. Chem."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"239","DOI":"10.1021\/ci034205d","volume":"44","author":"Adenot M.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"2204","DOI":"10.1021\/jm990968+","volume":"43","author":"Crivori P.","year":"2000","journal-title":"J. Med. Chem."},{"issue":"2","key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"S29","DOI":"10.1016\/S0928-0987(00)00162-7","volume":"11","author":"Cruciani G.","year":"2000","journal-title":"Eur. J. Pharm. Sci."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"1611","DOI":"10.1023\/A:1020792909928","volume":"19","author":"Iyer M.","year":"2002","journal-title":"Pharm. Res."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"2137","DOI":"10.1021\/ci034134i","volume":"43","author":"Hou T. J.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"2083","DOI":"10.1021\/ci0498057","volume":"44","author":"Pan D.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"2638","DOI":"10.1021\/ci0600814","volume":"46","author":"Gerebtzoff G.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref23\/cit23","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":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"586","DOI":"10.1002\/qsar.200710019","volume":"27","author":"Guerra A.","year":"2008","journal-title":"QSAR Comb. Sci."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"1836","DOI":"10.1007\/s11095-008-9584-5","volume":"25","author":"Kortagere S.","year":"2008","journal-title":"Pharm. Res."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"989","DOI":"10.1002\/qsar.200960008","volume":"28","author":"Wang Z.","year":"2009","journal-title":"QSAR Comb. Sci."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"1123","DOI":"10.1021\/ci900384c","volume":"50","author":"Fan Y.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1095","DOI":"10.1007\/s10822-011-9478-1","volume":"25","author":"Muehlbacher M.","year":"2011","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1016\/j.drudis.2006.10.013","volume":"12","author":"Pardridge W. M.","year":"2007","journal-title":"Drug Discovery Today"},{"issue":"1","key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"S1","DOI":"10.1186\/1471-2377-9-S1-S1","volume":"9","author":"Tsaioun K.","year":"2009","journal-title":"BMC Neurol."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"476","DOI":"10.1002\/minf.201000061","volume":"29","author":"Tropsha A.","year":"2010","journal-title":"Mol. Inf."},{"key":"ref32\/cit32","volume-title":"Pattern Classification","author":"Duda R. O.","year":"2000"},{"key":"ref33\/cit33","unstructured":"Baldi, P.; Brunak, S.Bioinformatics - the machine learning approach,2nd ed.MIT Press: 2001; pp I\u2013XXI,1\u2013452."},{"key":"ref34\/cit34","first-page":"5","volume":"26","author":"Burbidge R.","year":"2001","journal-title":"BMC Neurol."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1016\/j.antiviral.2008.12.006","volume":"81","author":"Jeulina H.","year":"2009","journal-title":"Antiviral Res."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1021\/ci00057a005","volume":"28","author":"Weininger D.","year":"1988","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref37\/cit37","unstructured":"Chemical Identifier Resolver beta 4.http:\/\/cactus.nci.nih.gov\/chemical\/structure(accessed May 18, 2011) ."},{"key":"ref38\/cit38","unstructured":"NCI\/CADD Group Chemoinformatics Tools and User Services.http:\/\/cactus.nci.nih.gov\/(accessed May 18, 2011) ."},{"key":"ref39\/cit39","unstructured":"Daylight Fingerprints - Screening and Similarity.http:\/\/www.daylight.com\/dayhtml\/doc\/theory\/theory.finger.html(accessed May 18, 2011) ."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"868","DOI":"10.1021\/ci990307l","volume":"39","author":"Wildman S. A.","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"3714","DOI":"10.1021\/jm000942e","author":"Ertl P.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref42\/cit42","first-page":"2","author":"O\u2019Boyle N. M.","year":"2008","journal-title":"Chem. Cent. J."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"991","DOI":"10.1021\/ci050400b","volume":"46","author":"Guha R.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"453","DOI":"10.1007\/s10822-005-8694-y","volume":"19","author":"Tetko I. V.","year":"2005","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"1497","DOI":"10.1016\/S1359-6446(05)03584-1","volume":"10","author":"Tetko I. V.","year":"2005","journal-title":"Drug Discovery Today"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","DOI":"10.1002\/9783527628766","volume-title":"Molecular Descriptors for Chemoinformatics","author":"Todeschini R.","year":"2009"},{"key":"ref47\/cit47","unstructured":"randomForest: Breiman and Cutler\u2019s random forests for classification and regression.http:\/\/cran.r-project.org\/web\/packages\/randomForest\/randomForest(accessed April 10, 2011) ."},{"key":"ref48\/cit48","unstructured":"e1071: Misc Functions of the Department of Statistics (e1071), TU Wien.http:\/\/cran.r-project.org\/web\/packages\/e1071\/e1071.pdf(accessed February 12, 2012) ."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1145\/1961189.1961199","volume":"2","author":"Chang C.-C.","year":"2011","journal-title":"ACM Trans. Intell. Syst. Technol."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci300124c","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,7]],"date-time":"2023-04-07T05:35:34Z","timestamp":1680845734000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci300124c"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,6,6]]},"references-count":49,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2012,6,25]]}},"alternative-id":["10.1021\/ci300124c"],"URL":"https:\/\/doi.org\/10.1021\/ci300124c","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,6,6]]}}}