{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,17]],"date-time":"2026-06-17T12:00:38Z","timestamp":1781697638566,"version":"3.54.5"},"reference-count":129,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2023,7,14]],"date-time":"2023-07-14T00:00:00Z","timestamp":1689292800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2023,7,14]],"date-time":"2023-07-14T00:00:00Z","timestamp":1689292800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2023,7,14]],"date-time":"2023-07-14T00:00:00Z","timestamp":1689292800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001665","name":"Agence Nationale de la Recherche","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001665","id-type":"DOI","asserted-by":"publisher"}]},{"name":"France Chicago Center"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,8,14]]},"DOI":"10.1021\/acs.jcim.3c00686","type":"journal-article","created":{"date-parts":[[2023,7,14]],"date-time":"2023-07-14T13:18:24Z","timestamp":1689340704000},"page":"4533-4544","source":"Crossref","is-referenced-by-count":15,"title":["Predictions from First-Principles of Membrane Permeability to Small Molecules: How Useful Are They in Practice?"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9122-1698","authenticated-orcid":true,"given":"Christophe","family":"Chipot","sequence":"first","affiliation":[{"name":"Laboratoire International Associ\u00e9 Centre National de la Recherche Scientifique et University of Illinois at Urbana\u2212Champaign, Unit\u00e9 Mixte de Recherche n\u25e67019, Universit\u00e9 de Lorraine, 54500 Vand\u0153uvre-l\u00e8s-Nancy cedex, France"},{"name":"Beckman Institute for Advanced Science and Technology, and Department of Physics, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61820, United States"},{"name":"Department of Biochemistry and Molecular Biology, University of Chicago, Chicago, Illinois 60637, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2023,7,14]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1093\/biostatistics\/kxx069"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/d41573-019-00074-z"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1001\/jama.2020.1166"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-019-54849-w"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/jps.2600841011"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1152\/physrev.1984.64.3.763"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00560"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/0022-5193(66)90099-3"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/jm001020e"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1007\/s11095-008-9573-8"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1007\/s11095-009-0036-7"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(98)74058-5"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/jm970530e"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejps.2003.10.009"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/jps.21068"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(00)00128-9"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1517\/17425255.1.2.175"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.3181\/00379727-98-24111"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/js9803205"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/jps.22674"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/S0223-5234(02)01360-0"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.xphs.2017.08.002"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/jps.24258"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1007\/s11095-007-9517-8"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/jps.23954"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejpb.2012.07.020"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.xphs.2018.07.017"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijpharm.2015.07.028"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejps.2015.03.019"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.103.034280"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/jps.2600610102"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2003.10.002"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ci010290i"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jm0000564"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1023\/A:1025358319677"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1007\/s11030-018-9866-8"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ci300367a"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/srep42717"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00225"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/qsar.200730051"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1007\/BF01870176"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1351\/pac199365122513"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbamem.2015.12.014"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00486"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-13432-7"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/5.0013429"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2013.842010"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1063\/1.4891305"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.6b01890"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.6b02814"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c01540"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/ct400690t"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ct500209j"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.5027004"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00661"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-540-38448-9","volume-title":"Free Energy Calculations. Theory and Applications in Chemistry and Biology","author":"Chipot C.","year":"2007"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-062722-093258"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00022"},{"key":"ref59\/cit59","doi-asserted-by":"crossref","DOI":"10.1142\/p579","volume-title":"Free Energy Computations: A Mathematical Perspective","author":"Leli\u00e8vre T.","year":"2010"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00022"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ct400925s"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/ct300867e"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/7\/1\/034"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1038\/srep35913"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1016\/S0370-1573(00)00070-3"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00264"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2013.841909"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/jp003020w"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1085\/jgp.200709848"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/jp301083h"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbamem.2016.03.032"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b02914"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b11215"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b07442"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00272"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b04387"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20128"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1063\/1.2731781"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/ct200061r"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/ct500175m"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms12940"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00875"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1007\/BF00232899"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b01881"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1016\/0005-2728(90)90073-D"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.3390\/biom9020063"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(93)81542-X"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/jp046213i"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1085\/jgp.106.1.67"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1021\/ja507832e"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00460"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c01255"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphyslip.2014.10.004"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(95)80350-4"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00224"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.8b00718"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.1c05679"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1111\/cbdd.12074"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00206"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbamem.2011.07.005"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.3390\/biom8030073"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1063\/5.0014475"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1021\/jp101759q"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1063\/1.470648"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(83)90014-1"},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130805"},{"key":"ref109\/cit109","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref110\/cit110","doi-asserted-by":"publisher","DOI":"10.1063\/1.463137"},{"key":"ref111\/cit111","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b01994"},{"key":"ref112\/cit112","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.9b00473"},{"key":"ref113\/cit113","unstructured":"Comer, J. DiffusionFusion. 2017; https:\/\/github.com\/jeffcomer\/DiffusionFusion, (last accessed on June 23, 2023)."},{"key":"ref114\/cit114","doi-asserted-by":"publisher","DOI":"10.2174\/1568026013395100"},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP01140A"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-012-1655-1"},{"key":"ref118\/cit118","doi-asserted-by":"publisher","DOI":"10.1021\/ci200583t"},{"key":"ref119\/cit119","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2007.03.040"},{"key":"ref120\/cit120","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejps.2003.08.006"},{"key":"ref121\/cit121","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejps.2004.11.011"},{"key":"ref122\/cit122","doi-asserted-by":"crossref","DOI":"10.1002\/9781118286067","volume-title":"Absorption and Drug Development. Solubility, Permeability, and Charge State","author":"Avdeef A.","year":"2012"},{"key":"ref123\/cit123","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2009.10.046"},{"key":"ref124\/cit124","doi-asserted-by":"publisher","DOI":"10.1023\/A:1011954332221"},{"key":"ref125\/cit125","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(03)74603-7"},{"key":"ref126\/cit126","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00262"},{"key":"ref127\/cit127","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00203"},{"key":"ref128\/cit128","doi-asserted-by":"publisher","DOI":"10.1017\/qrd.2022.23"},{"key":"ref129\/cit129","doi-asserted-by":"publisher","DOI":"10.1007\/s13721-023-00410-9"},{"key":"ref130\/cit130","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-022-00452-7"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00686","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00686","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,14]],"date-time":"2023-08-14T08:11:54Z","timestamp":1692000714000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c00686"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,7,14]]},"references-count":129,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2023,8,14]]}},"alternative-id":["10.1021\/acs.jcim.3c00686"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c00686","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,7,14]]}}}