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Not part of the challenge but provided by the organizers, we also computed distribution coefficients log <jats:italic>D<\/jats:italic><jats:sub>7.4<\/jats:sub> from predicted p<jats:italic>K<\/jats:italic><jats:sub>a<\/jats:sub> and log <jats:italic>P<\/jats:italic> data. While macroscopic p<jats:italic>K<\/jats:italic><jats:sub>a<\/jats:sub> predictions compared very favorably with experimental data (root mean square error, RMSE 0.72 p<jats:italic>K<\/jats:italic> units), the performance of the log <jats:italic>P<\/jats:italic> model (RMSE 1.84) fell behind expectations from the SAMPL6.2 challenge, leading to reasonable log <jats:italic>D<\/jats:italic><jats:sub>7.4<\/jats:sub> predictions (RMSE 1.69) from combining the independent calculations. In the post-submission phase, conformations generated by different methodology yielded results that did not significantly improve the original predictions. While overall satisfactory compared to previous log <jats:italic>D<\/jats:italic> challenges, the predicted data suggest that further effort is needed for optimizing the robustness of the partition coefficient model within EC-RISM calculations and for shaping the agreement between experimental conditions and the corresponding model description.<\/jats:p>","DOI":"10.1007\/s10822-021-00410-9","type":"journal-article","created":{"date-parts":[[2021,7,19]],"date-time":"2021-07-19T03:13:32Z","timestamp":1626664412000},"page":"933-941","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["SAMPL7 physical property prediction from EC-RISM theory"],"prefix":"10.1007","volume":"35","author":[{"given":"Nicolas","family":"Tielker","sequence":"first","affiliation":[]},{"given":"Stefan","family":"G\u00fcssregen","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7346-7064","authenticated-orcid":false,"given":"Stefan M.","family":"Kast","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2021,7,19]]},"reference":[{"key":"410_CR1","unstructured":"https:\/\/samplchallenges.github.io. 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