Performance of Machine Learning Algorithms for Qualitative and Quantitative Prediction Drug Blockade of hERG1 channel.
Computational Toxicology(2018)
摘要
•Machine-Learning Platform (MLP) were developed to predict cardiotoxicity with large training dataset of compounds.•MLP allows for fast and accurate predictions of IC-50 values for hERG blockade.•MLP provides an opportunity to determine key molecular characteristics responsible for high-affinity hERG blockade.
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关键词
Drug-induced cardiotoxicity,Herg1 channel,Machine-learning,Gradient-boosting,Lead optimization,Drug discovery,Quantitative structure activity relationship
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