- 著者
-
岡田 正人
金盛 克俊
青木 伸
大和田 勇人
- 出版者
- 一般社団法人 人工知能学会
- 雑誌
- 人工知能学会論文誌 (ISSN:13460714)
- 巻号頁・発行日
- vol.29, no.1, pp.194-200, 2014-01-05 (Released:2014-01-07)
- 参考文献数
- 23
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.