Using machine learning method for drug design to develop a high-performance virtual screening

Abstract

This paper presents a high performance virtual screening method for drug design based on machine learning. In drug discovery with computers, drug designers often use docking softwares. They decide the docking between the compound and the protein with the result of docking software, structure of the compound, and any information of the compound. Currently, the performance of docking software is not high. This paper shows the machine learning method which uses the experiential knowledge of pharmaceutical researchers. This method calculates the docking possibility of compounds with high performance based on the results of the docking software and chemical information of compounds. The experiment shows our method have high-accuracy as 98.4% and excellent ROC curve. © The Japanese Society for Artificial Intelligence 2014.