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In\u2005silico models can be potent tools to screen out potential hERG blockers as early as possible during the drug\u2010discovery process. In this study, predictive models developed using the recursive partitioning method and created using diverse datasets from 203 molecules tested on the hERG channel are described. The first model was built with hERG compounds grouped into two classes, with a separation limit set at an IC<jats:sub>50<\/jats:sub> value of 1\u2005\u03bc<jats:sc>m,<\/jats:sc> and reaches an overall accuracy of 81\u2009%. The misclassification of molecules having a range of activity between 1 and 10\u2005\u03bc<jats:sc>M<\/jats:sc> led to the generation of a tri\u2010class model able to correctly classify high, moderate, and weak hERG blockers with an overall accuracy of 90\u2009%. Another model, constructed with the high and weak hERG\u2010blocker categories, successfully increases the accuracy to 96\u2009%. The results reported herein indicate that a combination of precise, knowledge management resources and powerful modeling tools are invaluable to assessing potential cardiotoxic side effects related to hERG blockage.<\/jats:p>","DOI":"10.1002\/cmdc.200500099","type":"journal-article","created":{"date-parts":[[2006,5,5]],"date-time":"2006-05-05T06:09:34Z","timestamp":1146809374000},"page":"622-630","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":46,"title":["In\u2005Silico Classification of hERG Channel Blockers: a Knowledge\u2010Based Strategy"],"prefix":"10.1002","volume":"1","author":[{"given":"Elodie","family":"Dubus","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Isma\u00efl","family":"Ijjaali","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fran\u00e7ois","family":"Petitet","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andr\u00e9","family":"Michel","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2006,5,31]]},"reference":[{"key":"e_1_2_6_1_2","unstructured":"\u00a0"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1136\/heart.89.11.1363"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1517\/14656566.1.5.947"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejphar.2004.07.019"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/med.20019"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1254\/jjp.83.1"},{"key":"e_1_2_6_7_2","unstructured":"\u00a0"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2005.01.003"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/S1359-6446(04)03278-7"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.210244497"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0960-894X(03)00196-3"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/jm0208875"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1124\/jpet.301.2.427"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2005.01.008"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2005.03.062"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0960-894X(03)00492-X"},{"key":"e_1_2_6_17_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2004.02.003"},{"key":"e_1_2_6_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/1439-7633(20020503)3:5<455::AID-CBIC455>3.0.CO;2-L"},{"key":"e_1_2_6_19_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2005.03.080"},{"key":"e_1_2_6_20_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci030283p"},{"key":"e_1_2_6_21_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci0341565"},{"key":"e_1_2_6_22_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci9903049"},{"key":"e_1_2_6_23_2","first-page":"86","volume-title":"EuroQSAR 2002. 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