Research / Equipment
研究と設備
研究者紹介
量子生命情報薬学分野（化学薬学領域）
田 雨時助教
パソコンとスパコンを駆使して、情報系薬学の勉強・研究を行っています。プログラミングと医薬知識を融合するワールドに頭を突っ込んでいる人間です。
研究テーマ
分子シミュレーションによるタンパク質リガンドの相互作用解析（計算化学）
活性・毒性予測モデリングの構成（計量薬学）
副作用データベースの分析（社会情報薬学）
医薬学関連アプリケーションの開発（ソフトウェア開発）
代表的な業績
K. Watanabe, C. Watanabe, T. Honma, Y.S. Tian, Y. Kawashima, N. Kawashita, T. Takagi, K. Fukuzawa. Intermolecular Interaction Analyses on SARS-CoV-2 Spike Protein Receptor Binding Domain and Human Angiotensin-Converting Enzyme 2 Receptor-Blocking Antibody/Peptide Using Fragment Molecular Orbital Calculation. The Journal of Physical Chemistry Letters 12(16), 4059–4066 (2021).
K. Watanabe, C. Watanabe, T. Honma, Y.S. Tian*, Y. Kawashima, N. Kawashita, K. Fukuzawa, T. Takagi. Computational ab initio interaction analyses between neutralizing antibody and SARS-CoV-2 variant spike proteins using the fragment molecular orbital method. Bulletin of the Chemical Society of Japan 94(6), 1794–1798 (2021).
H. Moriwaki, Y.S. Tian, N. Kawashita, T. Takagi, Three-Dimensional Classification Structure-Activity Relationship Analysis Using Convolutional Neural Network. Chem. Pharm. Bull. 67(5), 426-432 (2019).
Y. Zhou, S. Leung, S. Mizutani, T. Takagi, Y.S. Tian*. MEPHAS: an interactive graphical user interface for medical and pharmaceutical statistical analysis with R and Shiny. BMC Bioinformatics 21, 183 (2020).
H. Moriwaki, Y.S. Tian, N. Kawashita, T. Takagi. Mordred: A molecular descriptor calculator. Journal of Cheminformatics 10 (1) (2018).
Martin, Y. Zhou, T. Takagi, Y.S. Tian*. Efficacy and safety among second-generation and other basal insulins in adult patients with type 1 diabetes: a systematic review and network meta-analysis. Naunyn-Schmiedeberg's Archives of Pharmacology (2021).
A., Hatabu, X. Mao, Y. Zhou, N. Kawashita, Z. Wen, M. Ueda, T. Takagi, Y.S. Tian*. Knowledge, attitudes, and practices toward COVID-19 among university students in Japan and associated factors: An online cross-sectional survey. PLoS ONE 15(12): e0244350 (2020).
T. Murai, N. Kawashita, Y.S. Tian, T. Takagi. In silico analysis of enantioselective binding of immunomodulatory imide drugs to cereblon SpringerPlus,5(1) 1122-1128, (2016).
C. Verathamjamras, Y.S. Tian, N. Kawashita, K. Okamoto, T. Yasunaga, K. Ikuta, K. Motomura, N. Takeda, T. Takagi, M. Kameoka, Search for Low Molecular Weight Compounds that Inhibit Human Immunodeficiency Virus Type 1 Replication. J. Infect. Dis. Ther.,3(3), 1-8 (2015).
Y.S. Tian, C. Verathamjamras, N. Kawashita, K. Okamoto, T. Yasunaga, K. Ikuta, M. Kameoka, T. Takagi Discovery of novel low-molecular-weight HIV-1 inhibitors interacting with cyclophilin A using in silico screening and biological evaluations. J Mol Model. 19(1), 465-75 (2013).
