Research Summary

Selected Publications

• 1. Komura, Hiroshi; Watanabe, Reiko; Kawashima, Hitoshi; Ohashi, Rikiya; Kuroda, Masataka; Sato, Tomohiro; Honma, Teruki; Mizuguchi, Kenji.
  "A public-private partnership to enrich the development of in silico predictive models for pharmacokinetic and cardiotoxic properties"
  Drug Discovery Today, 26(5), 1275-1283, 2021
• 2. Watanabe, Chiduru; Okiyama, Yoshio; Tanaka, Shigenori; Fukuzawa, Kaori; Honma, Teruki.
  "Molecular recognition of SARS-CoV-2 spike glycoprotein: quantum chemical hot spot and epitope analyses"
  Chemical Science, 12(13), 4722-4739, 2021
• 3. Takaya, Daisuke; Watanabe, Chiduru; Nagase, Shunpei; Kamisaka, Kikuko; Okiyama, Yoshio; Moriwaki, Hirotomo; Yuki, Hitomi; Sato, Tomohiro; Kurita, Noriyuki; Yagi, Yoichiro; Takagi, Tatsuya; Kawashita, Norihito; Takaba, Kenichiro; Ozawa, Tomonaga; Takimoto-Kamimura, Midori; Tanaka, Shigenori; Fukuzawa, Kaori; Honma, Teruki.
  "FMODB: the world's first database of quantum mechanical calculations for biomacromolecules based on the fragment molecular orbital method"
  Journal of Chemical Information and Modeling, 61(2), 777-794, 2021
• 4. Sato, Tomohiro; Sekimata, Katsuhiko; Sakai, Naoki; Watanabe, Hisami; Mishima-Tsumagari, Chiemi; Taguri, Tomonori; Matsumoto, Takehisa; Fujii, Yoshifumi; Handa, Noriko; Tanaka, Akiko; Shirouzu, Mikako; Yokoyama, Shigeyuki; Hashizume, Yoshinobu; Miyazono, Kohei; Koyama, Hiroo; Honma, Teruki.
  "Structural Basis of Activin Receptor-Like Kinase 2 (R206H) Inhibition by Bis-heteroaryl Pyrazole-Based Inhibitors for the Treatment of Fibrodysplasia Ossificans Progressiva Identified by the Integration of Ligand-Based and Structure-Based Drug Design Approaches"
  ACS Omega, 5(20), 11411-11423, 2020
• 5. Shirai, Fumiyuki; Mizutani, Anna; Yashiroda, Yoko; Tsumura, Takeshi; Kano, Yuko; Muramatsu, Yukiko; Chikada, Tsubasa; Yuki, Hitomi; Niwa, Hideaki; Sato, Shin; Washizuka, Kenichi; Koda, Yasuko; Mazaki, Yui; Jang, Myung-Kyu; Yoshida, Haruka; Nagamori, Akiko; Okue, Masayuki; Watanabe, Takashi; Kitamura, Kouichi; Shitara, Eiki; Honma, Teruki; Umehara, Takashi; Shirouzu, Mikako; Fukami, Takehiro; Seimiya, Hiroyuki; Yoshida, Minoru; Koyama, Hiroo.
  "Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer"
  Journal of Medicinal Chemistry, 63(8), 4183-4204, 2020
• 6. Ogura, Keiji; Sato, Tomohiro; Yuki, Hitomi; Honma, Teruki.
  "Support Vector Machine model for hERG inhibitory activities based on the integrated hERG database using descriptor selection by NSGA-II"
  Scientific Reports, 9(1), 1-12, 2019
• 7. Sato, Tomohiro; Yuki, Hitomi; Ogura, Keiji; Honma, Teruki.
  "Construction of an integrated database for hERG blocking small molecules"
  PLoS One, 13(7), e0199348/1-e0199348/18, 2018
• 8. Watanabe, Chiduru; Watanabe, Hirofumi; Fukuzawa, Kaori; Parker, Lorien J.; Okiyama, Yoshio; Yuki, Hitomi; Yokoyama, Shigeyuki; Nakano, Hirofumi; Tanaka, Shigenori; Honma, Teruki.
  "Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach"
  Journal of Chemical Information and Modeling, 57(12), 2996-3010, 2017
• 9. Saito, Yoriko; Yuki, Hitomi; Kuratani, Mitsuo; Hashizume, Yoshinobu; Takagi, Shinsuke; Honma, Teruki; Tanaka, Akiko; Shirouzu, Mikako; Mikuni, Junko; Handa, Noriko; Ogahara, Ikuko; Sone, Akiko; Najima, Yuho; Tomabechi, Yuri; Wakiyama, Motoaki; Uchida, Naoyuki; Tomizawa-Murasawa, Mariko; Kaneko, Akiko; Tanaka, Satoshi; Suzuki, Nahoko; Kajita, Hiroshi; Aoki, Yuki; Ohara, Osamu; Shultz, Leonard D.; Fukami, Takehiro; Goto, Toshio; Taniguchi, Shuichi; Yokoyama, Shigeyuki; Ishikawa, Fumihiko.
  "A pyrrolo-pyrimidine derivative targets human primary AML stem cells in vivo"
  Science Translational Medicine, 5(181), 181ra52, 16 pp., 2013
• 10. Yuki, Hitomi; Honma, Teruki; Hata, Masayuki; Hoshino, Tyuji.
  "Prediction of sites of metabolism in a substrate molecule, instanced by carbamazepine oxidation by CYP3A4"
  Bioorganic & Medicinal Chemistry, 20(2), 775-783, 2012

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