{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,14]],"date-time":"2026-04-14T02:12:27Z","timestamp":1776132747928,"version":"3.50.1"},"reference-count":53,"publisher":"American Chemical Society (ACS)","issue":"13","license":[{"start":{"date-parts":[[2022,6,23]],"date-time":"2022-06-23T00:00:00Z","timestamp":1655942400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,6,23]],"date-time":"2022-06-23T00:00:00Z","timestamp":1655942400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,6,23]],"date-time":"2022-06-23T00:00:00Z","timestamp":1655942400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,7,11]]},"DOI":"10.1021\/acs.jcim.2c00412","type":"journal-article","created":{"date-parts":[[2022,6,23]],"date-time":"2022-06-23T21:40:10Z","timestamp":1656020410000},"page":"3180-3190","source":"Crossref","is-referenced-by-count":21,"title":["Predicting In Vivo Compound Brain Penetration Using Multi-task Graph Neural Networks"],"prefix":"10.1021","volume":"62","author":[{"given":"Seid","family":"Hamzic","sequence":"first","affiliation":[{"name":"Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002 Basel, Switzerland"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5478-8599","authenticated-orcid":true,"given":"Richard","family":"Lewis","sequence":"additional","affiliation":[{"name":"Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002 Basel, Switzerland"}]},{"given":"Sandrine","family":"Desrayaud","sequence":"additional","affiliation":[{"name":"Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002 Basel, Switzerland"}]},{"given":"Cihan","family":"Soylu","sequence":"additional","affiliation":[{"name":"Novartis Institutes for BioMedical Research Inc., 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1344-5642","authenticated-orcid":true,"given":"Mike","family":"Fortunato","sequence":"additional","affiliation":[{"name":"Novartis Institutes for BioMedical Research Inc., 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States"}]},{"given":"Gr\u00e9gori","family":"Gerebtzoff","sequence":"additional","affiliation":[{"name":"Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002 Basel, Switzerland"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2992-3402","authenticated-orcid":true,"given":"Raquel","family":"Rodr\u00edguez-P\u00e9rez","sequence":"additional","affiliation":[{"name":"Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002 Basel, Switzerland"}]}],"member":"316","published-online":{"date-parts":[[2022,6,23]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nbd.2009.07.030"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jconrel.2017.09.001"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.1c00910"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1002\/jps.21745"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jm301297f"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.2147\/dddt.s218708"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/jm4004285"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/s0169-409x(96)00423-1"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/cn100008c"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b01220"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/s41597-021-01069-5"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201800533"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrestox.0c00343"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/minf.20140011"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00237"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.3390\/md17020081"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.7717\/peerj-cs.515"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btaa918"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25245901"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1039\/c7sc02664a"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1186\/s12864-019-6413-7"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.cmpb.2021.105943"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ci400084k"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b00298"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25010044"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.8b01682"},{"key":"ref27\/cit27","first-page":"2224","volume":"28","author":"Duvenaud D.","year":"2015","journal-title":"Adv. Neural Inf. Process. Syst."},{"key":"ref28\/cit28","unstructured":"RDKit v2021.03.5: Open-Source Cheminformatics. 2006."},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00525"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-021-00528-9"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00785"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","unstructured":"McInnes, L.; Healy, J.; Melville, J. UMAP: Uniform Manifold Approximation and Projection for Dimension Reduction. 2018, arXiv:1802.03426.","DOI":"10.21105\/joss.00861"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0069-3"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jm9602928"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.3627"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"238","DOI":"10.2307\/1403797","volume":"57","author":"Fix E.","year":"1951","journal-title":"Int. Stat. Rev."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"175","DOI":"10.1080\/00031305.1992.10475879","volume":"46","author":"Altman N. S.","year":"1991","journal-title":"Am. Statistician"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","volume":"45","author":"Breiman L.","year":"2001","journal-title":"Mach. Learn."},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ci034160g"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4614-6849-3","volume-title":"Applied Predictive Modeling","author":"Kuhn M.","year":"2013"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","DOI":"10.1201\/9781315139470","volume-title":"Classification and Regression Trees","volume":"1","author":"Breiman L.","year":"2017"},{"key":"ref42\/cit42","volume-title":"The Elements of Statistical Learning","volume":"45","author":"Ziegel E. R.","year":"2003"},{"key":"ref43\/cit43","first-page":"5999","volume":"31","author":"Vaswani A.","year":"2017","journal-title":"Proc. Adv. Neural Inf. Process. Syst."},{"key":"ref44\/cit44","first-page":"2825","volume":"12","author":"Pedregosa F.","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"ref45\/cit45","unstructured":"Chemprop: Message Passing Neural Networks for Molecule Property Prediction, (v1.3.1), (accessed 2022-04-04)."},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/ci700018y"},{"key":"ref48\/cit48","unstructured":"MoKa\u2500pKa modeling. https:\/\/www.moldiscovery.com\/software\/moka\/ (accessed March 01, 2022)."},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00172"},{"key":"ref50\/cit50","unstructured":"ChemAxon. www.chemaxon.com (accessed March 01, 2022)."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1023\/A:1007379606734","volume":"28","author":"Rich C.","year":"1997","journal-title":"Mach. Learn."},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1023\/a:1015952613760"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-021-93771-y"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00412","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00412","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,9,27]],"date-time":"2024-09-27T17:30:44Z","timestamp":1727458244000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00412"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,6,23]]},"references-count":53,"journal-issue":{"issue":"13","published-print":{"date-parts":[[2022,7,11]]}},"alternative-id":["10.1021\/acs.jcim.2c00412"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00412","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,6,23]]}}}