正準相関分析によるトランスポータ相互作用解析

Chem-Bio Informatics Journal

奥野 恭史²  北島 正人¹  松田 �?雄³  箕輪 洋介⁴ 

[1] 株式会社富士通九州システムエンジニアリング;京都大学�?大学院薬学研究科;大阪大学�?大学院情報科学研究科;独立行政法人医薬基盤研究�?�?�?トキシコゲノミクスインフォマティクスプロジェクト

关键词: Pharmacokinetics;    薬物動態;    Transporter;    トランスポーター;    chemoinformatics;    ケモインフォマティクス;    bioinformatics;    バイオインフォマティクス;   

DOI  :  10.1273/cbij.7.24

学科分类：生物化学/生物物理

来源: Chem-Bio Informatics Society

【 摘 要 】

References(10)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.

【 授权许可】

Unknown