Physicochemical QSAR analysis of hERG inhibition revisited: towards a quantitative potency prediction

In an earlier study (Didziapetris R & Lanevskij K (2016). J Comput Aided Mol Des. 30:1175–1188) we collected a database of publicly available hERG inhibition data for almost 6700 drug-like molecules and built a probabilistic Gradient Boosting classifier with a minimal set of physicochemical desc...

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