{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,13]],"date-time":"2026-10-13T22:28:56Z","timestamp":1791930536428,"version":"4.3.4"},"reference-count":88,"publisher":"Royal Society of Chemistry (RSC)","issue":"27","license":[{"start":{"date-parts":[[2024,6,12]],"date-time":"2024-06-12T00:00:00Z","timestamp":1718150400000},"content-version":"am","delay-in-days":528,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100002809","name":"Generalitat de Catalunya","doi-asserted-by":"publisher","award":["2021SGR00671"],"award-info":[{"award-number":["2021SGR00671"]}],"id":[{"id":"10.13039\/501100002809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004837","name":"Ministerio de Ciencia e Innovaci\u00f3n","doi-asserted-by":"publisher","award":["AEI\/10.13039\/ 501100011033; grants MDM-2017-0767, PID2020-115812GBI00, PID2020-115374GB-100, PID2020-117646RB-I00 and CEX2021-001202-M"],"award-info":[{"award-number":["AEI\/10.13039\/ 501100011033; grants MDM-2017-0767, PID2020-115812GBI00, PID2020-115374GB-100, PID2020-117646RB-I00 and CEX2021-001202-M"]}],"id":[{"id":"10.13039\/501100004837","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    In recent years the use of partition systems other than the widely used biphasic\n                    <jats:italic>n<\/jats:italic>\n                    -octanol\/water has received increased attention to gain insight into the molecular features that dictate the lipophilicity of compounds.\n                  <\/jats:p>","DOI":"10.1039\/d3cp01428b","type":"journal-article","created":{"date-parts":[[2023,6,12]],"date-time":"2023-06-12T08:22:20Z","timestamp":1686558140000},"page":"17952-17965","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":16,"title":["Prediction of toluene\/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM\/MST continuum solvation models"],"prefix":"10.1039","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4029-4528","authenticated-orcid":false,"given":"William J.","family":"Zamora","sequence":"first","affiliation":[{"name":"CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San Jos\u00e9, Costa Rica"},{"name":"Laboratory of Computational Toxicology and Artificial Intelligence (LaToxCIA), Biological Testing Laboratory (LEBi), University of Costa Rica, San Pedro, San Jos\u00e9, Costa Rica"},{"name":"Advanced Computing Lab (CNCA), National High Technology Center (CeNAT), Pavas, San Jos\u00e9, Costa Rica"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2112-5828","authenticated-orcid":false,"given":"Antonio","family":"Viayna","sequence":"additional","affiliation":[{"name":"Departament de Nutrici\u00f3, Ci\u00e8ncies de l\u2019Alimentaci\u00f3 i Gastronomia, Facultat de Farm\u00e0cia i Ci\u00e8ncies de l\u2019Alimentaci\u00f3, Universitat de Barcelona (UB), Av. Prat de la Riba 171, 08921 Santa Coloma de Gramenet, Spain"},{"name":"Institut de Biomedicina (IBUB), Universitat de Barcelona (UB), Barcelona, Spain"},{"name":"Institut de Qu\u00edmica Te\u00f2rica i Computacional (IQTC-UB), Universitat de Barcelona (UB), Barcelona, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6909-1129","authenticated-orcid":false,"given":"Silvana","family":"Pinheiro","sequence":"additional","affiliation":[{"name":"CBio3 Laboratory, School of Chemistry, University of Costa Rica, San Pedro, San Jos\u00e9, Costa Rica"},{"name":"Laboratory of Computational Toxicology and Artificial Intelligence (LaToxCIA), Biological Testing Laboratory (LEBi), University of Costa Rica, San Pedro, San Jos\u00e9, Costa Rica"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0070-1208","authenticated-orcid":false,"given":"Carles","family":"Curutchet","sequence":"additional","affiliation":[{"name":"Institut de Qu\u00edmica Te\u00f2rica i Computacional (IQTC-UB), Universitat de Barcelona (UB), Barcelona, Spain"},{"name":"Departament de Farm\u00e0cia i Tecnologia Farmac\u00e8utica, i Fisicoqu\u00edmica, Facultat de Farm\u00e0cia i Ci\u00e8ncies de l\u2019Alimentaci\u00f3, Universitat de Barcelona (UB), Av. Joan XXIII 27-31, 08028, Barcelona, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Laia","family":"Bisbal","sequence":"additional","affiliation":[{"name":"Institut de Biomedicina (IBUB), Universitat de Barcelona (UB), Barcelona, Spain"},{"name":"Departament d\u2019Enginyeria Qu\u00edmica i Qu\u00edmica Anal\u00edtica, Universitat de Barcelona (UB), Mart\u00ed i Franqu\u00e8s 1-11, 08028 Barcelona, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0648-3176","authenticated-orcid":false,"given":"Rebeca","family":"Ruiz","sequence":"additional","affiliation":[{"name":"Pion Inc., Forest Row Business Park, Forest Row RH18 5DW, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7811-986X","authenticated-orcid":false,"given":"Clara","family":"R\u00e0fols","sequence":"additional","affiliation":[{"name":"Institut de Biomedicina (IBUB), Universitat de Barcelona (UB), Barcelona, Spain"},{"name":"Departament d\u2019Enginyeria Qu\u00edmica i Qu\u00edmica Anal\u00edtica, Universitat de Barcelona (UB), Mart\u00ed i Franqu\u00e8s 1-11, 08028 Barcelona, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8049-3567","authenticated-orcid":false,"given":"F. Javier","family":"Luque","sequence":"additional","affiliation":[{"name":"Departament de Nutrici\u00f3, Ci\u00e8ncies de l\u2019Alimentaci\u00f3 i Gastronomia, Facultat de Farm\u00e0cia i Ci\u00e8ncies de l\u2019Alimentaci\u00f3, Universitat de Barcelona (UB), Av. Prat de la Riba 171, 08921 Santa Coloma de Gramenet, Spain"},{"name":"Institut de Biomedicina (IBUB), Universitat de Barcelona (UB), Barcelona, Spain"},{"name":"Institut de Qu\u00edmica Te\u00f2rica i Computacional (IQTC-UB), Universitat de Barcelona (UB), Barcelona, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2023]]},"reference":[{"key":"D3CP01428B\/cit1\/1","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1023\/A:1008741731244","volume":"19","author":"Testa","year":"2000","journal-title":"Perspect. Drug Discovery Des."},{"key":"D3CP01428B\/cit2\/1","doi-asserted-by":"crossref","first-page":"863","DOI":"10.1517\/17460441.2012.714363","volume":"7","author":"Arnott","year":"2012","journal-title":"Expert Opin. Drug Discovery"},{"key":"D3CP01428B\/cit3\/1","doi-asserted-by":"crossref","first-page":"6401","DOI":"10.1021\/acs.jmedchem.8b00077","volume":"15","author":"Johnson","year":"2018","journal-title":"J. Med. Chem."},{"key":"D3CP01428B\/cit4\/1","doi-asserted-by":"crossref","first-page":"2636","DOI":"10.1021\/acs.jmedchem.7b00717","volume":"61","author":"DeGeoy","year":"2018","journal-title":"J. Med. Chem."},{"key":"D3CP01428B\/cit5\/1","doi-asserted-by":"crossref","first-page":"487","DOI":"10.3390\/molecules25030487","volume":"25","author":"Janicka","year":"2020","journal-title":"Molecules"},{"key":"D3CP01428B\/cit6\/1","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1002\/qsar.19960150506","volume":"15","author":"Mannhold","year":"1996","journal-title":"Quant. Struct.-Act. Relat."},{"key":"D3CP01428B\/cit7\/1","doi-asserted-by":"crossref","first-page":"3762","DOI":"10.1021\/jp980230o","volume":"102","author":"Ghose","year":"1998","journal-title":"J. Phys. Chem. A"},{"key":"D3CP01428B\/cit8\/1","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1023\/A:1011107422318","volume":"15","author":"Mannhold","year":"2001","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit9\/1","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1002\/jps.21494","volume":"98","author":"Mannhold","year":"2009","journal-title":"J. Pharm. Sci."},{"key":"D3CP01428B\/cit10\/1","doi-asserted-by":"crossref","first-page":"335","DOI":"10.1007\/s10822-020-00295-0","volume":"34","author":"Isik","year":"2020","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit11\/1","doi-asserted-by":"crossref","first-page":"525","DOI":"10.1021\/cr60274a001","volume":"71","author":"Leo","year":"1971","journal-title":"Chem. Rev."},{"key":"D3CP01428B\/cit12\/1","doi-asserted-by":"crossref","first-page":"1111","DOI":"10.1063\/1.555833","volume":"18","author":"Sangster","year":"1989","journal-title":"J. Phys. Chem. Ref. Data"},{"key":"D3CP01428B\/cit13\/1","doi-asserted-by":"crossref","first-page":"1281","DOI":"10.1021\/cr00020a001","volume":"93","author":"Leo","year":"1993","journal-title":"Chem. Rev."},{"key":"D3CP01428B\/cit14\/1","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","volume":"23","author":"Lipinski","year":"1997","journal-title":"Adv. Drug Delivery Rev."},{"key":"D3CP01428B\/cit15\/1","doi-asserted-by":"crossref","first-page":"1037","DOI":"10.1039\/C9MD00185A","volume":"10","author":"Steinebach","year":"2019","journal-title":"MedChemComm"},{"key":"D3CP01428B\/cit16\/1","doi-asserted-by":"crossref","first-page":"1732","DOI":"10.1021\/acsmedchemlett.0c00265","volume":"11","author":"Klein","year":"2020","journal-title":"ACS Med. Chem. Lett."},{"key":"D3CP01428B\/cit17\/1","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1021\/acsmedchemlett.0c00556","volume":"12","author":"Atilaw","year":"2021","journal-title":"ACS Med. Chem. Lett."},{"key":"D3CP01428B\/cit18\/1","doi-asserted-by":"crossref","first-page":"277","DOI":"10.2174\/1568026013395100","volume":"1","author":"Avdeef","year":"2001","journal-title":"Curr. Top. Med. Chem."},{"key":"D3CP01428B\/cit19\/1","doi-asserted-by":"crossref","first-page":"166","DOI":"10.1039\/b307023a","volume":"28","author":"Saunders","year":"2004","journal-title":"New J. Chem."},{"key":"D3CP01428B\/cit20\/1","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1016\/j.ddtec.2004.10.006","volume":"1","author":"Hartmann","year":"2004","journal-title":"Drug Discovery Today Technol."},{"key":"D3CP01428B\/cit21\/1","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1007\/s10822-013-9655-5","volume":"27","author":"Kenny","year":"2013","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit22\/1","doi-asserted-by":"crossref","first-page":"5231","DOI":"10.1002\/chem.201905599","volume":"26","author":"Danelius","year":"2020","journal-title":"Chem. \u2013 Eur. J."},{"key":"D3CP01428B\/cit23\/1","doi-asserted-by":"crossref","first-page":"105802","DOI":"10.1016\/j.ejps.2021.105802","volume":"161","author":"Ermondi","year":"2021","journal-title":"Eur. J. Pharm. Sci."},{"key":"D3CP01428B\/cit24\/1","doi-asserted-by":"crossref","first-page":"106066","DOI":"10.1016\/j.ejps.2021.106066","volume":"168","author":"Ruiz","year":"2022","journal-title":"Eur. J. Pharm. Sci."},{"key":"D3CP01428B\/cit25\/1","doi-asserted-by":"crossref","first-page":"1500","DOI":"10.1002\/jps.21922","volume":"99","author":"Abraham","year":"2010","journal-title":"J. Pharm. Sci."},{"key":"D3CP01428B\/cit26\/1","doi-asserted-by":"crossref","first-page":"2669","DOI":"10.1002\/cmdc.202100306","volume":"16","author":"David","year":"2021","journal-title":"ChemMedChem"},{"key":"D3CP01428B\/cit27\/1","doi-asserted-by":"crossref","first-page":"3269","DOI":"10.1021\/jm048980b","volume":"48","author":"Caron","year":"2005","journal-title":"J. Med. Chem."},{"key":"D3CP01428B\/cit28\/1","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1016\/j.ejps.2013.12.007","volume":"53","author":"Ermondi","year":"2014","journal-title":"Eur. J. Pharm. Sci."},{"key":"D3CP01428B\/cit29\/1","doi-asserted-by":"crossref","first-page":"1707","DOI":"10.1002\/med.21562","volume":"39","author":"Caron","year":"2019","journal-title":"Med. Res. Rev."},{"key":"D3CP01428B\/cit30\/1","author":"Ulrich","unstructured":"S.Ulrich ,  T. N.Brown ,  N.Watanabe ,  G.Bronner ,  M. H.Abraham  and  K.-U. N. E.Goss , UFZ-LSER database v 3.2 [Internet], 2017"},{"key":"D3CP01428B\/cit31\/1","doi-asserted-by":"crossref","first-page":"2999","DOI":"10.1021\/cr9904009","volume":"105","author":"Tomasi","year":"2005","journal-title":"Chem. Rev."},{"key":"D3CP01428B\/cit32\/1","doi-asserted-by":"crossref","first-page":"3827","DOI":"10.1039\/B306954K","volume":"5","author":"Luque","year":"2003","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP01428B\/cit33\/1","doi-asserted-by":"crossref","first-page":"6174","DOI":"10.1039\/C5CP00288E","volume":"17","author":"Skyner","year":"2015","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D3CP01428B\/cit34\/1","first-page":"e1519","volume":"11","author":"Herbert","year":"2021","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D3CP01428B\/cit35\/1","first-page":"e1440","volume":"10","author":"Pliego Jr.","year":"2020","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D3CP01428B\/cit36\/1","doi-asserted-by":"crossref","first-page":"6378","DOI":"10.1021\/jp810292n","volume":"113","author":"Marenich","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"D3CP01428B\/cit37\/1","first-page":"e1338","volume":"8","author":"Klamt","year":"2018","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"D3CP01428B\/cit38\/1","doi-asserted-by":"crossref","first-page":"259","DOI":"10.1007\/s10822-010-9350-8","volume":"24","author":"Geballe","year":"2010","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit39\/1","doi-asserted-by":"crossref","first-page":"473","DOI":"10.1007\/s10822-012-9580-z","volume":"26","author":"Skillman","year":"2012","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit40\/1","doi-asserted-by":"crossref","first-page":"135","DOI":"10.1007\/s10822-014-9718-2","volume":"28","author":"Mobley","year":"2014","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit41\/1","doi-asserted-by":"crossref","first-page":"927","DOI":"10.1007\/s10822-016-9954-8","volume":"30","author":"Bannan","year":"2016","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit42\/1","doi-asserted-by":"crossref","first-page":"771","DOI":"10.1007\/s10822-021-00397-3","volume":"35","author":"Bergazin","year":"2021","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit43\/1","doi-asserted-by":"crossref","first-page":"1141","DOI":"10.1007\/s10822-021-00427-0","volume":"35","author":"Bahr","year":"2021","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit44\/1","unstructured":"https:\/\/github.com\/samplchallenges\/SAMPL9\/tree\/main\/logP"},{"key":"D3CP01428B\/cit45\/1","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1016\/j.theochem.2005.02.029","volume":"727","author":"Soteras","year":"2005","journal-title":"THEOCHEM"},{"key":"D3CP01428B\/cit46\/1","doi-asserted-by":"crossref","first-page":"183","DOI":"10.1002\/jps.2600820214","volume":"82","author":"Avdeef","year":"1993","journal-title":"J. Pharm. Sci."},{"issue":"330","key":"D3CP01428B\/cit47\/1","first-page":"338","volume":"57","author":"R\u00e0fols","year":"2012","journal-title":"J. Chem. Eng. Data"},{"key":"D3CP01428B\/cit48\/1","doi-asserted-by":"crossref","first-page":"293","DOI":"10.1016\/j.talanta.2016.10.038","volume":"162","author":"R\u00e0fols","year":"2017","journal-title":"Talanta"},{"key":"D3CP01428B\/cit49\/1","doi-asserted-by":"crossref","first-page":"7772","DOI":"10.1021\/acsomega.7b01445","volume":"2","author":"Tshepelevitsh","year":"2017","journal-title":"ACS Omega"},{"key":"D3CP01428B\/cit50\/1","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"O\u2019Boyle","year":"2011","journal-title":"J. Cheminf."},{"key":"D3CP01428B\/cit51\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/s13321-016-0187-6","volume":"9","author":"Willighagen","year":"2017","journal-title":"J. Cheminf."},{"key":"D3CP01428B\/cit52\/1","volume-title":"Methods and Principles In Medicinal Chemistry","author":"Todeschini","year":"2000","unstructured":"R.Todeschini  and  V.Consonni ,  Handbook of Molecular Descriptors , in Methods and Principles In Medicinal Chemistry , ed.  R. Mannhold ,  K. Kubinyi  and  H. Timmerman ,  Wiley-VCH ,  Weinheim , vol. 11,  2000"},{"key":"D3CP01428B\/cit53\/1","unstructured":"https:\/\/smarts.plus\/"},{"key":"D3CP01428B\/cit54\/1","unstructured":"https:\/\/cran.r-project.org\/web\/packages\/leaps\/leaps.pdf"},{"key":"D3CP01428B\/cit55\/1","first-page":"542","volume":"45","author":"Breiman","year":"2001","journal-title":"Mach. Learn."},{"key":"D3CP01428B\/cit56\/1","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1023\/A:1027232610247","volume":"9","author":"Pearlman","year":"1998","journal-title":"Perspect. Drug Discovery Des."},{"key":"D3CP01428B\/cit57\/1","doi-asserted-by":"crossref","first-page":"28","DOI":"10.1021\/ci980137x","volume":"39","author":"Pearlman","year":"1999","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"D3CP01428B\/cit58\/1","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1021\/ci00053a005","volume":"27","author":"Ghose","year":"1987","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"D3CP01428B\/cit59\/1","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1021\/ci970109z","volume":"38","author":"Liu","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"D3CP01428B\/cit60\/1","first-page":"367","volume-title":"Reviews in Computational Chemistry","author":"Hall","year":"2007","unstructured":"L. H.Hall  and  L. B.Kier ,  The molecular connectivity chi indexes and kappa shape indexes in structure-property modeling , in  Reviews in Computational Chemistry , ed.  K. B. Lipkowitz  and  D. B. Boyd ,  Wiley ,  New York , vol. 2,  2007 ,  pp. 367\u2013422"},{"key":"D3CP01428B\/cit61\/1","doi-asserted-by":"crossref","first-page":"3565","DOI":"10.1021\/jp047197s","volume":"109","author":"Curutchet","year":"2005","journal-title":"J. Phys. Chem. B"},{"key":"D3CP01428B\/cit62\/1","doi-asserted-by":"crossref","first-page":"1180","DOI":"10.1002\/jcc.1076","volume":"22","author":"Curutchet","year":"2001","journal-title":"J. Comput. Chem."},{"key":"D3CP01428B\/cit63\/1","doi-asserted-by":"crossref","first-page":"4269","DOI":"10.1021\/jp9529331","volume":"100","author":"Luque","year":"1996","journal-title":"J. Phys. Chem."},{"key":"D3CP01428B\/cit64\/1","doi-asserted-by":"crossref","first-page":"806","DOI":"10.1002\/(SICI)1096-987X(199605)17:7<806::AID-JCC5>3.0.CO;2-W","volume":"17","author":"Luque","year":"1996","journal-title":"J. Comput. Chem."},{"key":"D3CP01428B\/cit66\/1","doi-asserted-by":"crossref","first-page":"1121","DOI":"10.1021\/jm00390a002","volume":"30","author":"Dunn","year":"1987","journal-title":"J. Med. Chem."},{"key":"D3CP01428B\/cit67\/1","doi-asserted-by":"crossref","first-page":"150","DOI":"10.1002\/qsar.19880070306","volume":"7","author":"Koehler","year":"1988","journal-title":"Quant. Struct.-Act. Rel."},{"key":"D3CP01428B\/cit69\/1","doi-asserted-by":"crossref","first-page":"923","DOI":"10.1007\/s10822-021-00409-2","volume":"35","author":"Lopez","year":"2021","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit70\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/s13321-018-0316-5","volume":"10","author":"Plante","year":"2018","journal-title":"J. Cheminf."},{"key":"D3CP01428B\/cit71\/1","doi-asserted-by":"crossref","first-page":"142","DOI":"10.1111\/j.1747-0285.2009.00840.x","volume":"74","author":"Chen","year":"2009","journal-title":"Chem. Biol. Drug Des."},{"key":"D3CP01428B\/cit72\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41598-017-05964-z","volume":"7","author":"Bahmani","year":"2017","journal-title":"Sci. Rep."},{"key":"D3CP01428B\/cit73\/1","doi-asserted-by":"crossref","first-page":"495","DOI":"10.1007\/s10822-020-00287-0","volume":"34","author":"Patel","year":"2020","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit74\/1","doi-asserted-by":"crossref","first-page":"1947","DOI":"10.1021\/ci034160g","volume":"43","author":"Svetnik","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"D3CP01428B\/cit75\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/s13321-022-00660-1","volume":"15","author":"Kenney","year":"2023","journal-title":"J. Cheminf."},{"key":"D3CP01428B\/cit76\/1","doi-asserted-by":"crossref","first-page":"901","DOI":"10.1007\/s10822-021-00405-6","volume":"35","author":"Lenselink","year":"2021","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit77\/1","doi-asserted-by":"crossref","first-page":"117203","DOI":"10.1016\/j.bmc.2023.117203","volume":"81","author":"Vallaro","year":"2023","journal-title":"Bioorg. Med. Chem."},{"key":"D3CP01428B\/cit78\/1","doi-asserted-by":"crossref","first-page":"760","DOI":"10.1021\/ar800019z","volume":"41","author":"Cramer","year":"2008","journal-title":"Acc. Chem. Res."},{"key":"D3CP01428B\/cit79\/1","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1021\/ar800187p","volume":"42","author":"Klamt","year":"2009","journal-title":"Acc. Chem. Res."},{"key":"D3CP01428B\/cit80\/1","doi-asserted-by":"crossref","first-page":"9868","DOI":"10.1021\/acs.jpcb.7b08311","volume":"121","author":"Zamora","year":"2017","journal-title":"J. Phys. Chem. B"},{"key":"D3CP01428B\/cit81\/1","doi-asserted-by":"crossref","first-page":"443","DOI":"10.1007\/s10822-019-00262-4","volume":"34","author":"Zamora","year":"2020","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit82\/1","doi-asserted-by":"crossref","first-page":"803","DOI":"10.1007\/s10822-021-00394-6","volume":"35","author":"Viayna","year":"2021","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit83\/1","doi-asserted-by":"crossref","first-page":"731","DOI":"10.1021\/mp500539g","volume":"12","author":"Chattah","year":"2015","journal-title":"Mol. Pharmaceutics"},{"key":"D3CP01428B\/cit84\/1","doi-asserted-by":"crossref","first-page":"1533","DOI":"10.1007\/s11224-018-1144-y","volume":"29","author":"Kora\u0107","year":"2018","journal-title":"Struct. Chem."},{"key":"D3CP01428B\/cit85\/1","doi-asserted-by":"crossref","first-page":"1800167","DOI":"10.1002\/minf.201800167","volume":"38","author":"Silva","year":"2019","journal-title":"Mol. Inf."},{"key":"D3CP01428B\/cit86\/1","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1016\/j.ddtec.2018.03.001","volume":"27","author":"Caron","year":"2018","journal-title":"Drug Discovery Today Technol."},{"key":"D3CP01428B\/cit87\/1","doi-asserted-by":"crossref","first-page":"4015","DOI":"10.1021\/acs.jctc.6b00449","volume":"12","author":"Bannan","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"D3CP01428B\/cit88\/1","doi-asserted-by":"crossref","first-page":"1019","DOI":"10.1007\/s10822-016-9928-x","volume":"30","author":"Chung","year":"2016","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit89\/1","doi-asserted-by":"crossref","first-page":"1079","DOI":"10.1007\/s10822-016-9951-y","volume":"30","author":"Santos-Martins","year":"2016","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"D3CP01428B\/cit90\/1","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1007\/s10822-019-00259-z","volume":"34","author":"Loschen","year":"2020","journal-title":"J. Comput.-Aided Mol. Des."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2023\/CP\/D3CP01428B","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T06:28:27Z","timestamp":1782887307000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/25\/27\/17952-17965\/801171"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023]]},"references-count":88,"journal-issue":{"issue":"27","published-print":{"date-parts":[[2023,7,12]]}},"URL":"https:\/\/doi.org\/10.1039\/d3cp01428b","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2023-fg64s","asserted-by":"object"}]},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023]]}}}