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In a physicochemical context, the partition coefficient of a solute between two different solvents can be described as a function of solvation free energies. Hence, substantial scientific efforts have been made toward accurate predictions of solvation free energies in various solvents. The grid inhomogeneous solvation theory (GIST) facilitates the calculation of solvation free energies. In this study, we introduce an extended version of the GIST algorithm, which enables the calculation for chloroform in addition to water. Furthermore, GIST allows localization of enthalpic and entropic contributions. We test our approach by calculating partition coefficients between water and chloroform for a set of eight small molecules. We report a Pearson correlation coefficient of 0.96 between experimentally determined and calculated partition coefficients. The capability to reliably predict partition coefficients between water and chloroform and the possibility to localize their contributions allow the optimization of a compound\u2019s partition coefficient. Therefore, we presume that this methodology will be of great benefit for the efficient development of pharmaceuticals.<\/jats:p>","DOI":"10.1021\/acs.jcim.0c00289","type":"journal-article","created":{"date-parts":[[2020,7,8]],"date-time":"2020-07-08T13:07:01Z","timestamp":1594213621000},"page":"3843-3853","source":"Crossref","is-referenced-by-count":14,"title":["Solvation Thermodynamics in Different Solvents: Water\u2013Chloroform\nPartition Coefficients from Grid Inhomogeneous Solvation Theory"],"prefix":"10.1021","volume":"60","author":[{"given":"Johannes","family":"Kraml","sequence":"first","affiliation":[{"name":"University of Innsbruck , , Innrain 80\u221282 , ,","place":["Innsbruck, Austria, A-6020"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Florian","family":"Hofer","sequence":"additional","affiliation":[{"name":"University of Innsbruck , , Innrain 80\u221282 , ,","place":["Innsbruck, Austria, A-6020"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anna S.","family":"Kamenik","sequence":"additional","affiliation":[{"name":"University of Innsbruck , , Innrain 80\u221282 , ,","place":["Innsbruck, Austria, A-6020"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Franz","family":"Waibl","sequence":"additional","affiliation":[{"name":"University of Innsbruck , , Innrain 80\u221282 , ,","place":["Innsbruck, Austria, A-6020"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ursula","family":"Kahler","sequence":"additional","affiliation":[{"name":"University of Innsbruck , , Innrain 80\u221282 , ,","place":["Innsbruck, Austria, A-6020"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michael","family":"Schauperl","sequence":"additional","affiliation":[{"name":"University of Innsbruck , , Innrain 80\u221282 , ,","place":["Innsbruck, Austria, A-6020"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0985-2299","authenticated-orcid":true,"given":"Klaus R.","family":"Liedl","sequence":"additional","affiliation":[{"name":"University of Innsbruck , , Innrain 80\u221282 , ,","place":["Innsbruck, Austria, A-6020"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2020,7,8]]},"reference":[{"key":"2026081805085284600_cit1","doi-asserted-by":"publisher","first-page":"337","DOI":"10.1016\/j.ddtec.2004.11.007","article-title":"Lead- and\nDrug-Like Compounds: The Rule-of-Five Revolution","volume":"1","author":"Lipinski","year":"2004","journal-title":"Drug Discovery Today: Technol."},{"key":"2026081805085284600_cit2","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1016\/s0169-409x(96)00423-1","article-title":"Experimental and\nComputational Approaches to Estimate Solubility and Permeability in\nDrug Discovery and Development Settings","volume":"23","author":"Lipinski","year":"1997","journal-title":"Adv.\nDrug Delivery Rev."},{"key":"2026081805085284600_cit3","doi-asserted-by":"publisher","first-page":"597","DOI":"10.1038\/nrd3187","article-title":"Coexistence of Passive and Carrier-Mediated\nProcesses in Drug Transport","volume":"9","author":"Sugano","year":"2010","journal-title":"Nat. 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