Compound-Transporter Interaction Studies using Canonical Correlation Analysis

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  • Kitajima Masato
    Fujitsu Kyushu System Engineering Limited Graduate School of Information Science and Technology, Osaka University
  • Minowa Yohsuke
    National Institute of Biomedical Innovation,Toxicogenomics Informatics Project
  • Matsuda Hideo
    Graduate School of Information Science and Technology, Osaka University
  • Okuno Yasushi
    Graduate School of Pharmaceutical Sciences, Kyoto University

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Other Title
  • 正準相関分析によるトランスポータ相互作用解析

Abstract

The efficient screening of lead compounds or drug candidates for efficacy and safety is critically important during the early stage of drug development. Compounds are usually screened from a diverse 'chemical space' based only on its pharmacological effects, but this screening is not enough to guarantee drug safety. To solve this problem, we devised a chemical space that takes into account interaction information with proteins such as drug transporters. We also created and evaluated a mathematical model for predicting compound-transporter interactions. This was achieved by first generating an interaction correlation matrix based on drug transporters and their corresponding inhibitor compounds. To implement a screening scheme that takes into account interaction with drug transporters, we created a model using Canonical Correlation Analysis (CCA) that makes use of the known information on interaction between drug transporters and their corresponding inhibitors. Cross-validation of the model gave satisfactory test results and a physiologically relevant chemical space was constructed based on the model.

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