Pharmacophore Modeling for Anti-Chagas Drug Design Using the Fragment Molecular Orbital Method

• Ryunosuke Yoshino ,

  Contributed equally to this work with: Ryunosuke Yoshino, Nobuaki Yasuo, Daniel Ken Inaoka, Yohsuke Hagiwara

  Affiliations Global Scientific Information and Computing Center, Tokyo Institute of Technology, Meguro, Tokyo, 152–8550, Japan, Graduate School of Agricultural and Life Sciences, The University of Tokyo, Bunkyo, Tokyo, 113–8657, Japan

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• Nobuaki Yasuo ,

  Contributed equally to this work with: Ryunosuke Yoshino, Nobuaki Yasuo, Daniel Ken Inaoka, Yohsuke Hagiwara

  Affiliation Department of Computer Science, Tokyo Institute of Technology, Meguro, Tokyo, 152–8550, Japan

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• Daniel Ken Inaoka ,

  Contributed equally to this work with: Ryunosuke Yoshino, Nobuaki Yasuo, Daniel Ken Inaoka, Yohsuke Hagiwara

  Affiliation Graduate School of Medicine, The University of Tokyo, Bunkyo, Tokyo, 113–0033, Japan

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• Yohsuke Hagiwara ,

  Contributed equally to this work with: Ryunosuke Yoshino, Nobuaki Yasuo, Daniel Ken Inaoka, Yohsuke Hagiwara

  Affiliation Chemistry Research Labs, Drug Discovery Research, Astellas Pharma Inc., Tsukuba, Ibaraki, 305–8585, Japan

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• Kazuki Ohno ,

  ¶‡ These authors also contributed equally to this work.

  Affiliation Chemistry Research Labs, Drug Discovery Research, Astellas Pharma Inc., Tsukuba, Ibaraki, 305–8585, Japan

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• Masaya Orita,

  Affiliations Global Scientific Information and Computing Center, Tokyo Institute of Technology, Meguro, Tokyo, 152–8550, Japan, Chemistry Research Labs, Drug Discovery Research, Astellas Pharma Inc., Tsukuba, Ibaraki, 305–8585, Japan

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• Masayuki Inoue ,

  ¶‡ These authors also contributed equally to this work.

  Affiliation Graduate School of Pharmaceutical Sciences, The University of Tokyo, Bunkyo, Tokyo, 113–0033, Japan

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• Tomoo Shiba,

  Affiliation Graduate School of Science and Technology, Kyoto Institute of Technology, Sakyo, Kyoto, 606–8585, Japan

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• Shigeharu Harada,

  Affiliation Graduate School of Science and Technology, Kyoto Institute of Technology, Sakyo, Kyoto, 606–8585, Japan

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• Teruki Honma,

  Affiliation Graduate School of Medicine, The University of Tokyo, Bunkyo, Tokyo, 113–0033, Japan

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• Emmanuel Oluwadare Balogun,

  Affiliations Graduate School of Medicine, The University of Tokyo, Bunkyo, Tokyo, 113–0033, Japan, Department of Biochemistry, Ahmadu Bello University, Zaria, 2222, Nigeria

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• Josmar Rodrigues da Rocha,

  Affiliation Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, 13566–590, Brazil

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• Carlos Alberto Montanari,

  Affiliation Instituto de Química de São Carlos, Universidade de São Paulo, São Carlos, 13566–590, Brazil

  ⨯
• Kiyoshi Kita,

  Affiliation Graduate School of Medicine, The University of Tokyo, Bunkyo, Tokyo, 113–0033, Japan

  ⨯
• Masakazu Sekijima

  * E-mail: sekijima@gsic.titech.ac.jp

  Affiliations Global Scientific Information and Computing Center, Tokyo Institute of Technology, Meguro, Tokyo, 152–8550, Japan, Department of Computer Science, Tokyo Institute of Technology, Meguro, Tokyo, 152–8550, Japan

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