From 7e91cf26a2b2cfbb82d30acc4c2b90dc52daf960 Mon Sep 17 00:00:00 2001 From: Ola Spjuth Date: Fri, 2 Feb 2024 09:00:23 +0100 Subject: [PATCH] Update 2024-insights-drug-cardiotoxicity-biological-chemical-data-DICTrank.md --- ...s-drug-cardiotoxicity-biological-chemical-data-DICTrank.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/content/publication/2024-insights-drug-cardiotoxicity-biological-chemical-data-DICTrank.md b/content/publication/2024-insights-drug-cardiotoxicity-biological-chemical-data-DICTrank.md index 89d6b58a5..2540bc573 100644 --- a/content/publication/2024-insights-drug-cardiotoxicity-biological-chemical-data-DICTrank.md +++ b/content/publication/2024-insights-drug-cardiotoxicity-biological-chemical-data-DICTrank.md @@ -5,11 +5,11 @@ title="Insights into Drug Cardiotoxicity from Biological and Chemical Data: The journal="Journal of Chemical Information and Modeling" year="2024" date="2024-01-08T00:00:00+02:00" -volume="Accepted" +volume="Online ahead of print" number="" preprint = false pages="" abstract="Drug-induced cardiotoxicity (DICT) is a major concern in drug development, accounting for 10-14% of postmarket withdrawals. In this study, we explored the capabilities of chemical and biological data to predict cardiotoxicity, using the recently released DICTrank dataset from the United States FDA. We found that such data, including protein targets, especially those related to ion channels (e.g. hERG), physicochemical properties (e.g. electrotopological state) and peak concentration in plasma offer strong predictive ability for DICT. Compounds annotated with mechanisms of action such as cyclooxygenase inhibition could distinguish between most-concern and no-concern DICT. Cell Painting features for ER stress discerned most-concern cardiotoxic from non-toxic compounds. Models based on physicochemical properties provided substantial predictive accuracy (AUCPR = 0.93). With the availability of -omics data in the future, using biological data promises enhanced predictability and deeper mechanistic insights, paving the way for safer drug development." -doi="" +doi="10.1021/acs.jcim.3c01834" url_html="" +++ \ No newline at end of file