Papers - KAWAI Kentaro
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AI development initiatives for small molecule drug discovery
Kentaro Kawai
Electronics Communications39 2024.03
Single Work
Research paper (scientific journal)
Authorship: Lead author Last author Corresponding author
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Pentafluorosulfanyl-substituted biaryl derivatives as MATE-type transporter inhibitors targeting drug-resistant bacteria
Susumu Shinya, Kentaro Kawai, Naoki Kobayashi, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Masato Otsuka, Masaaki Omote
Bioorg. Med. Chem99 117606 2024.01
Joint Work
Research paper (scientific journal)
Authorship: Corresponding author
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Metal-Free Arylation of Pyridine/Quinoline N-Oxides with Indoles
Ryo Tsunokawa, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Takaaki Hosoya, Tomohiro Agou, Kentaro Kawai, Masaaki Omote
Eur. J. Org. Chem.26 00885 2023.11
Joint Work
Research paper (scientific journal)
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Reactions using freons and halothane as halofluoroalkyl/halofluoroalkenyl building blocks
Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote
The Chemical Record23 00029 2023.04
Joint Work
Research paper (scientific journal)
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Rhodium-catalyzed intramolecular reductive aldol-type cyclization: Application for the synthesis of a chiral necic acid lactone
Motoyuki Isoda, Kazuyuki Sato, Kenta Kameda, Kana Wakabayashi, Ryota Sato, Hideki Minami, Yukiko Karuo, Atsushi Tarui, Kentaro Kawai, Masaaki Omote
Beilstein J. Org. Chem.18 1642 - 1648 2022.12
Joint Work
Research paper (scientific journal)
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Simple synthesis of multi-halogenated alkenes from 2-bromo-2-chloro-1,1,1-trifluoroethanehalothane (halothane)
Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote
Beilstein J. Org. Chem.18 1567 - 1574 2022.11
Joint Work
Research paper (scientific journal)
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Fluorophenylalkyl-Substituted Cyanoguanidine Derivatives as Bacteria-Selective MATE Transporter Inhibitors for the Treatment of Antibiotic-Resistant Infections
Susumu Shinya, Kentaro Kawai, Naoki Kobayashi, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Masato Otsuka, Masaaki Omote
Bioorg. Med. Chem.74 117042 - 117042 2022.11
Joint Work
Research paper (scientific journal)
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Discovery of benzyloxyphenyl- and phenethylphenyl-imidazole derivatives as a new class of ante-drug type boosters
Kentaro Kawai, Jun Okada, Mizuki Nakae, Toshiki Tsujimura, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Shinji Yamashita, Makoto Kataoka, Masaaki Omote
Bioorg. Med. Chem. Lett.72 128868 - 128868 2022.09
Joint Work
Research paper (scientific journal)
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Synthesis of 2,2-difluoro-2-arylethylamines as fluorinated analogues of octopamine and noradrenaline
Atsushi Tarui, Erika Kamata, Koji Ebisu, Yui Kawai, Ryota Araki, Takeshi Yabe, Yukiko Karuo, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote
Heterocyclic Communications28 26 - 34 2022.03
Joint Work
Research paper (scientific journal)
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LCP: Simple Representation of Docking Poses for Machine Learning: A Case Study on Xanthine Oxidase Inhibitors
Kentaro Kawai, Yoshitaka Asanuma, Toshiki Kato, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Masaaki Omote
Molecular Informatics40 2100245 2021.11
Joint Work
Research paper (scientific journal)
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Importance of the azole moiety of cimetidine derivatives for the inhibition of human multidrug and toxin extrusion transporter 1 (hMATE1)
Susumu Shinya, Kentaro Kawai, Atsushi Tarui, Yukiko Karuo, Kazuyuki Sato, Masaya Matsuda, Kazuyuki Kitatani, Naoki Kobayashi, Takeshi Nabe, Masato Otsuka, Masaaki Omote
Chem. Pharm. Bull.69 905 - 912 2021.09
Joint Work
Research paper (scientific journal)
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Identification and Synthesis of DDI-6, a Quinolinol Analog Capable of Activating Both Caenorhabditis elegans and Mouse Spermatozoa
Yukiko Karuo, Riona Shiraki, Ayaka Yoshida, Ryo Tsunokawa, Mayuko Nakahara-Yamada, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote, Hitoshi Nishimura
Chem. Pharm. Bull.69 557 - 563 2021.06
Joint Work
Research paper (scientific journal)
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Ferulic acid alleviates abnormal behaviors in isolation-reared mice via 5-HT1A receptor partial agonist activity
Ryota Araki, Akira Yasubuchi, Marina Ikegaya, Chihiro Hojo, Hayato Tachioka, Kentaro Kawai, Masaaki Omote, Ayami Kita, Takeshi Yabe
Psychopharmacology238 2147 - 2154 2021.04
Joint Work
Research paper (scientific journal)
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Effect of learning dataset for identification of active molecules: a case study of integrin αIIbβ3 inhibitors
Kentaro Kawai, Mami Tomonou, Yume Machida, Yukiko Karuo, Atsushi Tarui, Kazuyuki Sato, Yoshiki Ikeda, Tatsuo Kinashi, Masaaki Omote
Molecular Informatics40 2060040 2021.03
Joint Work
Research paper (scientific journal)
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Proposal of novel potent inhibitors against androgen receptor based on ab initio molecular orbital calculations
Shunya Nakamura, Ryosuke Saito, Shohei Yamamoto, Ittetsu Kobayashi, Ryosuke Takeda, Rie Suzuki, Kentaro Kawai, Midori Takimoto-Kamimura, Noriyuki Kurita
Journal of Molecular Graphics and Modeling105 107873 2021.02
Joint Work
Research paper (scientific journal)
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Synthesis of aryl 2-bromo-2-chloro-1,1-difluoroethyl ethers through the base-mediated reaction between phenols and halothane
Yukiko Karuo, Ayaka Kametani, Atsushi Tarui, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote
Beilstein Journal of Organic Chemistry17 89 - 96 2021.01
Joint Work
Research paper (scientific journal)
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One-Pot Ring-Opening Peptide Synthesis Using α,α-Difluoro-β-Lactams
Atsushi Tarui, Masakazu Ueo, Marino Morikawa, Masahiko Tsuta, Sumika Iwasaki, Noriko Morishita, Yukiko Karuo, Kazuyuki Sato, Kentaro Kawai, Masaaki Omote
Synthesis 52 ( 23 ) 3657 - 3666 2020.08
Joint Work
Research paper (scientific journal)
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Synthesis of new fluorescent molecules having an aggregation-induced emission property derived from 4-fluoroisoxazoles
Kazuyuki Sato, Akira Kawasaki, Yukiko Karuo, Atsushi Tarui, Kentaro Kawai, Masaaki Omote
Beilstein Journal of Organic Chemistry16 1411 - 1417 2020.06
Joint Work
Research paper (scientific journal)
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Structural change of retinoic-acid receptor-related orphan receptor induced by binding of inverse-agonist: molecular dynamics and ab initio molecular orbital simulations
Shusuke Suzuki, Toshiya Nakamura, Ryosuke Saito, Yuta Terauchi, Kentaro Kawai, Midori Takimoto-Kamimura, Noriyuki Kurita
Computational and Structural Biotechnology Journal18 1676 - 1685 2020.06
Joint Work
Research paper (scientific journal)
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機械学習を用いた合成ルートの探索
河合健太郎
PHARMSTAGE20 ( 4 ) 9 - 12 2020.04
Single Work
Research paper (scientific journal)