{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,13]],"date-time":"2026-04-13T13:31:48Z","timestamp":1776087108880,"version":"3.50.1"},"reference-count":51,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2022,6,13]],"date-time":"2022-06-13T00:00:00Z","timestamp":1655078400000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["CEECIND\/02300\/2017"],"award-info":[{"award-number":["CEECIND\/02300\/2017"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["PTDC\/BIA-BFS\/28419\/2017"],"award-info":[{"award-number":["PTDC\/BIA-BFS\/28419\/2017"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["SFRH\/BD\/136226\/2018"],"award-info":[{"award-number":["SFRH\/BD\/136226\/2018"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["UIDB\/04046\/2020"],"award-info":[{"award-number":["UIDB\/04046\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["UIDP\/04046\/2020"],"award-info":[{"award-number":["UIDP\/04046\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,6,27]]},"DOI":"10.1021\/acs.jcim.2c00372","type":"journal-article","created":{"date-parts":[[2022,6,13]],"date-time":"2022-06-13T18:39:07Z","timestamp":1655145547000},"page":"3034-3042","source":"Crossref","is-referenced-by-count":13,"title":["Optimization of an\n                    <i>in Silico<\/i>\n                    Protocol Using Probe Permeabilities to Identify Membrane Pan-Assay Interference Compounds"],"prefix":"10.1021","volume":"62","author":[{"given":"Pedro R.","family":"Magalh\u00e3es","sequence":"first","affiliation":[{"name":"BioISI - Biosystems & Integrative Sciences Institute, Faculty of Sciences, University of Lisboa, Campo Grande, C8 bdg, 1749-016 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3563-6239","authenticated-orcid":true,"given":"Pedro B. P. S.","family":"Reis","sequence":"additional","affiliation":[{"name":"BioISI - Biosystems & Integrative Sciences Institute, Faculty of Sciences, University of Lisboa, Campo Grande, C8 bdg, 1749-016 Lisboa, Portugal"}]},{"given":"Diogo","family":"Vila-Vi\u00e7osa","sequence":"additional","affiliation":[{"name":"BioISI - Biosystems & Integrative Sciences Institute, Faculty of Sciences, University of Lisboa, Campo Grande, C8 bdg, 1749-016 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6923-8744","authenticated-orcid":true,"given":"Miguel","family":"Machuqueiro","sequence":"additional","affiliation":[{"name":"BioISI - Biosystems & Integrative Sciences Institute, Faculty of Sciences, University of Lisboa, Campo Grande, C8 bdg, 1749-016 Lisboa, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6472-5700","authenticated-orcid":true,"given":"Bruno L.","family":"Victor","sequence":"additional","affiliation":[{"name":"BioISI - Biosystems & Integrative Sciences Institute, Faculty of Sciences, University of Lisboa, Campo Grande, C8 bdg, 1749-016 Lisboa, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2022,6,13]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd3368"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/jm901137j"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jnatprod.5b00947"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.7b00903"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jm701301m"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1177\/1087057113516861"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/jm061317y"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1089\/adt.2009.0247"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/cb500086e"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ja0455547"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1155\/2015\/506327"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/ptr.1907"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.3390\/molecules201018923"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1003873"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2017.08.095"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b01134"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.0c00841"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","unstructured":"Magalh\u00e3es, P. R.; Reis, P. B.; Vila-Vi\u00e7osa, D.; Machuqueiro, M.; Victor, B. L.\n                      Computational Design of Membrane Proteins\n                      ; Springer, 2021; pp 263\u2013271.","DOI":"10.1007\/978-1-0716-1468-6_15"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20291"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1007\/s00249-011-0700-9"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ct200196m"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1089\/cmb.2012.0239"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-014-9713-7"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21396"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ct900487a"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.06.003"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/ct700200b"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130805"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360230807"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1080\/00268978300102851"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"ref37\/cit37","volume-title":"Linear and nonlinear programming","volume":"2","author":"Luenberger D. G.","year":"1984"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ct100494z"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1007\/BF01870176"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/j100066a040"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.7b00719"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/7\/1\/034"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b11215"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00758"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00102"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00020"},{"key":"ref47\/cit47","unstructured":"Williams, T.; Kelley, C.\n                      Gnuplot\n                      ; 2004; http:\/\/gnuplot.sourceforge.net\/docs_4.2\/."},{"key":"ref48\/cit48","unstructured":"Schr\u00f6dinger,\nInc.\n                      The PyMOL Molecular Graphics\nSystem\n                      , Version 1.8; 2015."},{"key":"ref49\/cit49","unstructured":"GIMP\n2.10.14\n                      ; 1997\u20132021; www.gimp.org."},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2015.03.052"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.biopha.2021.112362"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00372","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00372","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T03:15:42Z","timestamp":1682565342000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00372"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,6,13]]},"references-count":51,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2022,6,27]]}},"alternative-id":["10.1021\/acs.jcim.2c00372"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00372","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2021-t036h","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,6,13]]}}}