In Silico Prediction of Major Clearance Pathways of Drugs among 9 Routes with Two-Step Support Vector Machines.

Journal: Pharmaceutical research
Published Date: Aug 24, 2018

Abstract

PURPOSE: The clearance pathways of drugs are critical elements for understanding the pharmacokinetics of drugs. We previously developed in silico systems to predict the five clearance pathway using a rectangular method and a support vector machine (SVM). In this study, we improved our classification system by increasing the number of clearance pathways available for our prediction (CYP1A2, CYP2C8, CYP2C19, and UDP-glucuronosyl transferases (UGTs)) and by accepting multiple major pathways.

Authors

  • Naomi Wakayama
    Drug Metabolism and Pharmacokinetics Japan, Biopharmaceutical Assessment Core Function Unit, Medicine Development Center, Eisai Co., Ltd., Tokyo, Japan.
  • Kota Toshimoto
    Department of Computer Science, Graduate School of Information Science and Engineering, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan; Sugiyama Laboratory, RIKEN Innovation Center, RIKEN Cluster for Industry Partnerships, RIKEN, 1-6, Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
  • Kazuya Maeda
    Laboratory of Molecular Pharmacokinetics, Graduate School of Pharmaceutical Sciences, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.
  • Shun Hotta
    Department of Computer Science, Graduate School of Information Science and Engineering, Tokyo Institute of Technology, Tokyo, Japan.
  • Takashi Ishida
    Department of Computer Science, Graduate School of Information Science and Engineering, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan.
  • Yutaka Akiyama
    Department of Computer Science, Graduate School of Information Science and Engineering, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan.
  • Yuichi Sugiyama
    Sugiyama Laboratory, RIKEN Innovation Center, RIKEN Cluster for Industry Partnerships, RIKEN, 1-6, Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan. Electronic address: ychi.sugiyama@riken.jp.

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