Construction of an integrated database for hERG blocking small molecules von Sato, Tomohiro, Yuki, Hitomi, Ogura, Keiji, Honma, Teruki

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Support Vector Machine model for hERG inhibitory activities based on the integrated hERG database using descriptor selection by NSGA-II von Ogura, Keiji, Sato, Tomohiro, Yuki, Hitomi, Honma, Teruki

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kGCN: a graph-based deep learning framework for chemical structures von Kojima, Ryosuke, Ishida, Shoichi, Ohta, Masateru, Iwata, Hiroaki, Honma, Teruki, Okuno, Yasushi

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Intermolecular interaction among Remdesivir, RNA and RNA-dependent RNA polymerase of SARS-CoV-2 analyzed by fragment molecular orbital calculation von Kato, Koichiro, Honma, Teruki, Fukuzawa, Kaori

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A small-molecule AdipoR agonist for type 2 diabetes and short life in obesity von Okada-Iwabu, Miki, Yamauchi, Toshimasa, Iwabu, Masato, Honma, Teruki, Hamagami, Ken-ichi, Matsuda, Koichi, Yamaguchi, Mamiko, Tanabe, Hiroaki, Kimura-Someya, Tomomi, Shirouzu, Mikako, Ogata, Hitomi, Tokuyama, Kumpei, Ueki, Kohjiro, Nagano, Tetsuo, Tanaka, Akiko, Yokoyama, Shigeyuki, Kadowaki, Takashi

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The Translation Inhibitor Rocaglamide Targets a Bimolecular Cavity between eIF4A and Polypurine RNA von Iwasaki, Shintaro, Iwasaki, Wakana, Takahashi, Mari, Sakamoto, Ayako, Watanabe, Chiduru, Shichino, Yuichi, Floor, Stephen N., Fujiwara, Koichi, Mito, Mari, Dodo, Kosuke, Sodeoka, Mikiko, Imataka, Hiroaki, Honma, Teruki, Fukuzawa, Kaori, Ito, Takuhiro, Ingolia, Nicholas T.

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Force‐field parametrization based on radial and energy distribution functions von Chiba, Shuntaro, Okuno, Yasushi, Honma, Teruki, Ikeguchi, Mitsunori

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Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint for in Silico Screening von Sato, Tomohiro, Honma, Teruki, Yokoyama, Shigeyuki

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Targeting Epigenetic and Posttranscriptional Gene Regulation by PSF Impairs Hormone Therapy–Refractory Cancer Growth von Takayama, Ken-ichi, Honma, Teruki, Suzuki, Takashi, Kondoh, Yasumitsu, Osada, Hiroyuki, Suzuki, Yutaka, Yoshida, Minoru, Inoue, Satoshi

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Structural basis of transcription regulation by CNC family transcription factor, Nrf2 von Sengoku, Toru, Shiina, Masaaki, Suzuki, Kae, Hamada, Keisuke, Sato, Ko, Uchiyama, Akiko, Kobayashi, Shunsuke, Oguni, Asako, Itaya, Hayato, Kasahara, Kota, Moriwaki, Hirotomo, Watanabe, Chiduru, Honma, Teruki, Okada, Chikako, Baba, Shiho, Ohta, Tsutomu, Motohashi, Hozumi, Yamamoto, Masayuki, Ogata, Kazuhiro

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Discovery of a small molecule inhibitor targeting dengue virus NS5 RNA-dependent RNA polymerase von Shimizu, Hideaki, Saito, Akatsuki, Mikuni, Junko, Nakayama, Emi E, Koyama, Hiroo, Honma, Teruki, Shirouzu, Mikako, Sekine, Shun-Ichi, Shioda, Tatsuo

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Significance of Data Selection in Deep Learning for Reliable Binding Mode Prediction of Ligands in the Active Site of CYP3A4 von Sato, Atsuko, Tanimura, Naoki, Honma, Teruki, Konagaya, Akihiko

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FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method von 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

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Structure of the trypanosome cyanide-insensitive alternative oxidase von Shiba, Tomoo, Kido, Yasutoshi, Sakamoto, Kimitoshi, Inaoka, Daniel Ken, Tsuge, Chiaki, Tatsumi, Ryoko, Takahashi, Gen, Balogun, Emmanuel Oluwadare, Nara, Takeshi, Aoki, Takashi, Honma, Teruki, Tanaka, Akiko, Inoue, Masayuki, Matsuoka, Shigeru, Saimoto, Hiroyuki, Moore, Anthony L., Harada, Shigeharu, Kita, Kiyoshi

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Protein ligand interaction analysis against new CaMKK2 inhibitors by use of X-ray crystallography and the fragment molecular orbital (FMO) method von Takaya, Daisuke, Niwa, Hideaki, Mikuni, Junko, Nakamura, Kana, Handa, Noriko, Tanaka, Akiko, Yokoyama, Shigeyuki, Honma, Teruki

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Alantolactone is a natural product that potently inhibits YAP1/TAZ through promotion of reactive oxygen species accumulation von Nakatani, Keisuke, Maehama, Tomohiko, Nishio, Miki, Otani, Junji, Yamaguchi, Keiko, Fukumoto, Miki, Hikasa, Hiroki, Hagiwara, Shinji, Nishina, Hiroshi, Mak, Tak Wah, Honma, Teruki, Kondoh, Yasumitsu, Osada, Hiroyuki, Yoshida, Minoru, Suzuki, Akira

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Special Features of COVID-19 in the FMODB: Fragment Molecular Orbital Calculations and Interaction Energy Analysis of SARS-CoV-2-Related Proteins von Fukuzawa, Kaori, Kato, Koichiro, Watanabe, Chiduru, Kawashima, Yusuke, Handa, Yuma, Yamamoto, Ami, Watanabe, Kazuki, Ohyama, Tatsuya, Kamisaka, Kikuko, Takaya, Daisuke, Honma, Teruki

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AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data von Shimizu, Yugo, Ohta, Masateru, Ishida, Shoichi, Terayama, Kei, Osawa, Masanori, Honma, Teruki, Ikeda, Kazuyoshi

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Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer von 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

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Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors von Shirai, Fumiyuki, Tsumura, Takeshi, Yashiroda, Yoko, Yuki, Hitomi, Niwa, Hideaki, Sato, Shin, Chikada, Tsubasa, Koda, Yasuko, Washizuka, Kenichi, Yoshimoto, Nobuko, Abe, Masako, Onuki, Tetsuo, Mazaki, Yui, Hirama, Chizuko, Fukami, Takehiro, Watanabe, Hirofumi, Honma, Teruki, Umehara, Takashi, Shirouzu, Mikako, Okue, Masayuki, Kano, Yuko, Watanabe, Takashi, Kitamura, Kouichi, Shitara, Eiki, Muramatsu, Yukiko, Yoshida, Haruka, Mizutani, Anna, Seimiya, Hiroyuki, Yoshida, Minoru, Koyama, Hiroo

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