{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,10]],"date-time":"2026-05-10T22:39:00Z","timestamp":1778452740375,"version":"3.51.4"},"reference-count":46,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2025,3,4]],"date-time":"2025-03-04T00:00:00Z","timestamp":1741046400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,3,24]]},"DOI":"10.1021\/acs.jcim.4c02212","type":"journal-article","created":{"date-parts":[[2025,3,4]],"date-time":"2025-03-04T19:28:41Z","timestamp":1741116521000},"page":"2773-2784","source":"Crossref","is-referenced-by-count":17,"title":["Enhancing Blood\u2013Brain Barrier Penetration Prediction by Machine Learning-Based Integration of Novel and Existing, In Silico and Experimental Molecular Parameters from a Standardized Database"],"prefix":"10.1021","volume":"65","author":[{"given":"Clemens P.","family":"Spielvogel","sequence":"first","affiliation":[{"name":"Division of Nuclear Medicine, Department of Biomedical Imaging and Image-Guided Therapy","place":["Vienna, Austria"]},{"name":"Medical University of Vienna","place":["Vienna, Austria"]},{"name":"Christian Doppler Laboratory for Applied Metabolomics","place":["Vienna, Austria"]}]},{"given":"Natalie","family":"Schindler","sequence":"additional","affiliation":[{"name":"Division of Nuclear Medicine, Department of Biomedical Imaging and Image-Guided Therapy","place":["Vienna, Austria"]},{"name":"Medical University of Vienna","place":["Vienna, Austria"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2167-5096","authenticated-orcid":true,"given":"Christian","family":"Schr\u00f6der","sequence":"additional","affiliation":[{"name":"Department of Computational Biological Chemistry","place":["Vienna, Austria"]},{"name":"University of Vienna","place":["Vienna, Austria"]},{"name":"Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry","place":["Vienna, Austria"]},{"name":"University of Vienna","place":["Vienna, Austria"]}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-6553-9304","authenticated-orcid":true,"given":"Sarah Luise","family":"Stellnberger","sequence":"additional","affiliation":[{"name":"Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna, 1090 Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4479-8053","authenticated-orcid":true,"given":"Wolfgang","family":"Wadsak","sequence":"additional","affiliation":[{"name":"Division of Nuclear Medicine, Department of Biomedical Imaging and Image-Guided Therapy","place":["Vienna, Austria"]},{"name":"Medical University of Vienna","place":["Vienna, Austria"]},{"name":"MINUTE medical GmbH","place":["Vienna, Austria"]}]},{"given":"Markus","family":"Mitterhauser","sequence":"additional","affiliation":[{"name":"Division of Nuclear Medicine, Department of Biomedical Imaging and Image-Guided Therapy","place":["Vienna, Austria"]},{"name":"Medical University of Vienna","place":["Vienna, Austria"]},{"name":"Joint Applied Medicinal Radiochemistry Facility of the University of Vienna and the Medical University of Vienna","place":["Vienna, Austria"]},{"name":"Institute of Inorganic Chemistry, Faculty of Chemistry, W\u00e4hringer Strasse 42, 1090 Vienna, Austria"}]},{"given":"Laszlo","family":"Papp","sequence":"additional","affiliation":[{"name":"Center for Medical Physics and Biomedical Engineering","place":["Vienna, Austria"]},{"name":"Medical University of Vienna","place":["Vienna, Austria"]}]},{"given":"Marcus","family":"Hacker","sequence":"additional","affiliation":[{"name":"Division of Nuclear Medicine, Department of Biomedical Imaging and Image-Guided Therapy","place":["Vienna, Austria"]},{"name":"Medical University of Vienna","place":["Vienna, Austria"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4544-2438","authenticated-orcid":true,"given":"Verena","family":"Pichler","sequence":"additional","affiliation":[{"name":"Division of Pharmaceutical Chemistry, Department of Pharmaceutical Sciences, Faculty of Life Sciences, University of Vienna, Josef-Holaubek-Platz 2, Vienna, 1090 Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2065-6093","authenticated-orcid":true,"given":"Chrysoula","family":"Vraka","sequence":"additional","affiliation":[{"name":"Division of Nuclear Medicine, Department of Biomedical Imaging and Image-Guided Therapy","place":["Vienna, Austria"]},{"name":"Medical University of Vienna","place":["Vienna, Austria"]}]}],"member":"316","published-online":{"date-parts":[[2025,3,4]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.2533\/chimia.1992.299"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/js950285r"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/jm001101a"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1039\/b307023a"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.200700262"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9557-y"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/jm400312y"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.ddtec.2004.11.007"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1602\/neurorx.2.4.541"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1023\/A:1015040217741"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/cn100008c"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1186\/s41181-016-0016-2"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.9b01220"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btaa918"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-019-44773-4"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/jm000942e"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.nucmedbio.2017.11.007"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.nucmedbio.2017.03.003"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.nucmedbio.2018.02.002"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-08684-6"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1007\/s00259-014-2976-3"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1109\/TPAMI.2005.159"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1613\/jair.953"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1909.09223"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2649-2"},{"key":"ref26\/cit26","unstructured":"Mckinney, W. Pandas: A foundational Python library for data analysis and statistics. https:\/\/www.dlr.de\/sc\/portaldata\/15\/resources\/dokumente\/pyhpc2011\/submissions\/pyhpc2011_submission_9.pdf (accessed Oct 25, 2022)."},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1201.0490"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1609.06570"},{"key":"ref29\/cit29","unstructured":"Lundberg, S. M.; Lee, S.I. A Unified Approach to Interpreting Model Predictions.  Adv. Neural Inf. Process. Syst. 2017, Vol 30."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","unstructured":"Chen, T.; Guestrin, C. XGBoost: A Scalable Tree Boosting System. In  Proceedings of the 22nd ACM SIGKDD International Conference on Knowledge Discovery and Data Mining; KDD \u201916; New York, NY, USA, 2016; pp 785\u2013794.","DOI":"10.1145\/2939672.2939785"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.1802.03426"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-019-0138-9"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0686-2"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/js9804011"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.3389\/fnume.2022.853475"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01373"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1007\/s11095-008-9609-0"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1155\/2015\/292683"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/jm060230+"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btac211"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-024-66897-y"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bbac357"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1038\/tp.2013.43"},{"key":"ref44\/cit44","unstructured":"Imaging & tracing. https:\/\/eatris.eu\/infrastructure\/product-platforms\/imaging-tracing\/ (accessed Nov 14, 2024)."},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.2c00269"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/S0969-8051(21)00304-8"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c02212","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c02212","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,3,24]],"date-time":"2025-03-24T19:55:21Z","timestamp":1742846121000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c02212"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,3,4]]},"references-count":46,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2025,3,24]]}},"alternative-id":["10.1021\/acs.jcim.4c02212"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c02212","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,3,4]]}}}