The Predictive QSAR Model for hERG Inhibitors Using Bayesian and Random Forest Classification Method
Jun-Hyoung Kim, C. H. Chae, Shin-Myung Kang, Joo-Yon Lee, Gil-Nam Lee, Soon-Hee Hwang, Nam-Sook Kang · Bulletin of the Korean Chemical Society · 2011
In this study, we have developed a ligand-based in-silico prediction model to classify chemical structures into hERG blockers using Bayesian and random forest modeling methods. These models were built based on patch clamp experimental results. The findings presented in this work indicate that Laplacian-modified naive Bayesian classification with diverse selection is useful for predicting hERG inhibitors when a large data set is not obtained.