ILP based screening applied to predicting carbonic anhydrase II ligands

Tadasuke Ito, Masato Okada, Shotaro Togami, Shinya Ariyasu, Shin Aoki, Hayato Ohwada

研究成果: Conference contribution査読

抄録

Machine learning has been often used for drug discovery in recent years. Inductive logic programming (ILP), that can express common features of each data in a qualitative, is one of the machine learning methods. The advantage of ILP is that the classification model is clear compared with other machine learning methods such as Support Vector Machine (SVM) because ILP classifies inhibitors using generated rules. ILP is allowed to learn structure of the compounds so that we can draw the common structure of the ligands from the generated rules. In this method, the data of ligands and decoys are collected from "A Database of Useful Decoys: Enhanced" (DUD-E). ILP provides classification model called a rule by learning these data. This study applies the ILP algorithm to the virtual screening of inhibitors of carbonic anhydrase II (CAH2). We demonstrate its performance by classifying ligands and decoys which aren't included in DUD-E. Our results show that ILP has the performance equivalent to SVM which is known for its high classification performance. In addition, this paper shows that ILP can derive rules explaining structural features of CAH2 ligands. Several of these rules are consistent with known property of CAH2 ligand. This paper demonstrate that ILP has high classification performance and clear classification model. Our method is useful for generating rules for ligand design.

本文言語English
ホスト出版物のタイトルProceedings - 2015 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2015
編集者lng. Matthieu Schapranow, Jiayu Zhou, Xiaohua Tony Hu, Bin Ma, Sanguthevar Rajasekaran, Satoru Miyano, Illhoi Yoo, Brian Pierce, Amarda Shehu, Vijay K. Gombar, Brian Chen, Vinay Pai, Jun Huan
出版社Institute of Electrical and Electronics Engineers Inc.
ページ883-888
ページ数6
ISBN(電子版)9781467367981
DOI
出版ステータスPublished - 16 12月 2015
イベントIEEE International Conference on Bioinformatics and Biomedicine, BIBM 2015 - Washington, United States
継続期間: 9 11月 201512 11月 2015

出版物シリーズ

名前Proceedings - 2015 IEEE International Conference on Bioinformatics and Biomedicine, BIBM 2015

Conference

ConferenceIEEE International Conference on Bioinformatics and Biomedicine, BIBM 2015
国/地域United States
CityWashington
Period9/11/1512/11/15

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