@techreport{oai:ipsj.ixsq.nii.ac.jp:00092645,
 author = {川島, 悠一 and 權, 娟大 and 宮崎, 智 and Yuichi, Kawashi and Yeondae, Kwon and Satoru, Miyazaki},
 issue = {3},
 month = {Jun},
 note = {ハイスループットスクリーニングやコンビナトリアルケミストリーの導入により急速にリード化合物が見出されている．また，薬理活性の最適化を行うドラッグデザインにより効率的な創薬が行われるようになった．しかし，薬理活性のみを指標にしたハイスループット評価などでは吸収や代謝など薬物動態学的特性や安全性に問題を抱える化合物が数多く選択されてしまう．薬物動態 （ADME） や毒性の評価が in silico で可能となれば創薬の効率化につながる．そこで本研究は，医薬品の立体構造と薬物動態に基づく ADME 予測モデルを構築した．医薬品の立体構造から得られる構造特徴パラメータ （記述子） を説明変数，重要な薬物動態パラメータである血中半減期を目的変数とし，予測モデルの構築を試みた．, So far, lead compounds have been found rapidly because of the introduction of high throughput screening and combinatorial chemistry. By taking the optimization of pharmacological activity into account, more efficient methods for drug design have been developed. However, the methods based on the optimization of pharmacological activity tend to propose the compounds which have some problems with pharmacokinetic properties such as absorption and metabolism and with the safety. If we could evaluate the pharmacokinetics (ADME) and toxicity in silico, we can have possibility to accelerate the new drug development. In this study, we build an ADME prediction model based on the chemical structure of drugs and pharmacokinetics. In this predition model, we used structure-property parameters (descriptors) obtained from the structure of drugs as explanatory variables and half-life in blood, which is an important pharmacokinetic paramter, as objective variables.},
 title = {医薬品の構造式を起点としたADME予測モデルの構築},
 year = {2013}
}