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The vast chemical space of potentially effective compounds can be explored by machine learning-based quantitative structure-property relationship models, accelerating the discovery of potent dissolution modulators. Here, we demonstrate how unsupervised clustering of a large number of potential Mg dissolution modulators by structural similarities and sketch-maps can predict their experimental performance using a kernel ridge regression model. We compare the prediction accuracy of this approach to that of a prior artificial neural networks study. We confirm the robustness of our data-driven model by blind prediction of the dissolution modulating performance of 10 untested compounds. Finally, a workflow is presented that facilitates the automated discovery of chemicals with desired dissolution modulating properties from a commercial database. We subsequently prove this concept by blind validation of five chemicals.<\/jats:p>","DOI":"10.1038\/s41529-020-00148-z","type":"journal-article","created":{"date-parts":[[2021,1,8]],"date-time":"2021-01-08T11:13:01Z","timestamp":1610104381000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":28,"title":["Exploring structure-property relationships in magnesium dissolution modulators"],"prefix":"10.1038","volume":"5","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0346-0371","authenticated-orcid":false,"given":"Tim","family":"W\u00fcrger","sequence":"first","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1327-4217","authenticated-orcid":false,"given":"Di","family":"Mei","sequence":"additional","affiliation":[]},{"given":"Bahram","family":"Vaghefinazari","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7301-6076","authenticated-orcid":false,"given":"David A.","family":"Winkler","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0349-0899","authenticated-orcid":false,"given":"Sviatlana V.","family":"Lamaka","sequence":"additional","affiliation":[]},{"given":"Mikhail L.","family":"Zheludkevich","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1926-114X","authenticated-orcid":false,"given":"Robert H.","family":"Mei\u00dfner","sequence":"additional","affiliation":[]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4312-7629","authenticated-orcid":false,"given":"Christian","family":"Feiler","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2021,1,8]]},"reference":[{"key":"148_CR1","doi-asserted-by":"crossref","unstructured":"A. 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