論文

査読有り 国際誌
2019年11月

Constructing an In Silico Three-Class Predictor of Human Intestinal Absorption With Caco-2 Permeability and Dried-DMSO Solubility.

Journal of pharmaceutical sciences
  • Tsuyoshi Esaki
  • ,
  • Rikiya Ohashi
  • ,
  • Reiko Watanabe
  • ,
  • Yayoi Natsume-Kitatani
  • ,
  • Hitoshi Kawashima
  • ,
  • Chioko Nagao
  • ,
  • Hiroshi Komura
  • ,
  • Kenji Mizuguchi

108
11
開始ページ
3630
終了ページ
3639
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/j.xphs.2019.07.014

Absorption of drugs is the first step after dosing, and it largely affects drug bioavailability. Hence, estimating the fraction of absorption (Fa) in humans is important in the early stages of drug discovery. To achieve correct exclusion of low Fa compounds and retention of potential compounds, we developed a freely available model to classify compounds into 3 levels of Fa capacity using only the chemical structure. To improve Fa prediction, we added predicted binary classification results of membrane permeability measured using Caco-2 cell line (Papp) and dried-dimethyl sulfoxide solubility (accuracy, 0.836; kappa, 0.560). The constructed models can be accessed via a web application.

リンク情報
DOI
https://doi.org/10.1016/j.xphs.2019.07.014
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/31351866

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