In silico prediction of hERG potassium channel blockage by chemical category approaches.

ABSTRACT: The human ether-a-go-go related gene (hERG) plays an important role in cardiac action potential. It encodes an ion channel protein named Kv11.1, which is related to long QT syndrome and may cause avoidable sudden cardiac death. Therefore, it is important to assess the hERG channel blockage of lead compounds in an early drug discovery process. In this study, we collected a large data set containing 1163 diverse compounds with IC₅₀ values determined by the patch clamp method on mammalian cell lines. The whole data set was divided into 80% as the training set and 20% as the test set. Then, five machine learning methods were applied to build a series of binary classification models based on 13 molecular descriptors, five fingerprints and molecular descriptors combining fingerprints

SUBMITTER: Zhang C 

PROVIDER: S-EPMC6062199 | biostudies-literature | 2016 Mar

REPOSITORIES: biostudies-literature