2023年 新着論文 41 バイオインフォマティクス分野から論文が発表されました

DruMAP: A Novel Drug Metabolism and Pharmacokinetics Analysis Platform

J Med Chem. 2023 Jul 27;66(14):9697-9709. doi: 10.1021/acs.jmedchem.3c00481. Epub 2023 Jul 14.

Authors

Hitoshi Kawashima  1 Reiko Watanabe  1   2 Tsuyoshi Esaki  3 Masataka Kuroda  1   4 Chioko Nagao  1   2 Yayoi Natsume-Kitatani  1   5 Rikiya Ohashi  1 Hiroshi Komura  6 Kenji Mizuguchi  1   2

Affiliations

  • 1 Artificial Intelligence Center for Health and Biomedical Research, National Institutes of Biomedical Innovation, Health and Nutrition, Settsu, Osaka 566-0002, Japan.
  • 2 Laboratory for Computational Biology, Institute for Protein Research, Osaka University, Suita, Osaka 565-0871, Japan.
  • 3 Data Science and AI Innovation Research Promotion Center, Shiga University, Hikone, Shiga 522-8522, Japan.
  • 4 Discovery Technology Laboratories, Mitsubishi Tanabe Pharma Corporation, Yokohama, Kanagawa 227-0033, Japan.
  • 5 Institute of Advanced Medical Sciences, Tokushima University, Tokushima, Tokushima 770-8503, Japan.
  • 6 University Research Administration Center, Osaka Metropolitan University, Osaka, Osaka 545-0051, Japan.

Abstract

We developed a novel drug metabolism and pharmacokinetics (DMPK) analysis platform named DruMAP. This platform consists of a database for DMPK parameters and programs that can predict many DMPK parameters based on the chemical structure of a compound. The DruMAP database includes curated DMPK parameters from public sources and in-house experimental data obtained under standardized conditions; it also stores predicted DMPK parameters produced by our prediction programs. Users can predict several DMPK parameters simultaneously for novel compounds not found in the database. Furthermore, the highly flexible search system enables users to search for compounds as they desire. The current version of DruMAP comprises more than 30,000 chemical compounds, about 40,000 activity values (collected from public databases and in-house data), and about 600,000 predicted values. Our platform provides a simple tool for searching and predicting DMPK parameters and is expected to contribute to the acceleration of new drug development. DruMAP can be freely accessed at: https://drumap.nibiohn.go.jp/.

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