論文

査読有り 本文へのリンクあり 国際誌
2017年1月1日

CGBVS-DNN: Prediction of Compound-protein Interactions Based on Deep Learning

Molecular Informatics
  • Masatoshi Hamanaka
  • ,
  • Kei Taneishi
  • ,
  • Hiroaki Iwata
  • ,
  • Jun Ye
  • ,
  • Jianguo Pei
  • ,
  • Jinlong Hou
  • ,
  • Yasushi Okuno

36
1
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1002/minf.201600045
出版者・発行元
WILEY-V C H VERLAG GMBH

Computational prediction of compound-protein interactions (CPIs) is of great importance for drug design as the first step in in-silico screening. We previously proposed chemical genomics-based virtual screening (CGBVS), which predicts CPIs by using a support vector machine (SVM). However, the CGBVS has problems when training using more than a million datasets of CPIs since SVMs require an exponential increase in the calculation time and computer memory. To solve this problem, we propose the CGBVS-DNN, in which we use deep neural networks, a kind of deep learning technique, instead of the SVM. Deep learning does not require learning all input data at once because the network can be trained with small mini-batches. Experimental results show that the CGBVS-DNN outperformed the original CGBVS with a quarter million CPIs. Results of cross-validation show that the accuracy of the CGBVS-DNN reaches up to 98.2 % (σ<0.01) with 4 million CPIs.

リンク情報
DOI
https://doi.org/10.1002/minf.201600045
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/27515489
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000396406500006&DestApp=WOS_CPL
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84981328261&origin=inward 本文へのリンクあり
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=84981328261&origin=inward
ID情報
  • DOI : 10.1002/minf.201600045
  • ISSN : 1868-1743
  • eISSN : 1868-1751
  • PubMed ID : 27515489
  • SCOPUS ID : 84981328261
  • Web of Science ID : WOS:000396406500006

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