The 141st Annual Meeting of the Pharmaceutical Society of Japan (Hiroshima)
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Session Details

Poster Presentation(B) Radiochemistry

[27P01]計算機科学

Sat. Mar 27, 2021 9:00 AM - 6:00 PM JST
Sat. Mar 27, 2021 12:00 AM - 9:00 AM UTC
[Room P01] Poster Presentation Online

[27P01-109S]Quantitative structure-activity relationship and docking study on prediction of bioactivity for mu opioid receptor ligands.

○Materu Yuyama1, Yuu Isoshima1, Yumimko Arai1, Takahiro Mayama1, Takayuki Kanaya1, Masahiko Hunada2, Masaaki Kurihara1,3 (1. IUHW, 2. NCNP, 3. NIHS)

[27P01-110]Inhibition of SARS-Cov-2 main protease activity by N-phenylphtalimidine derivatives

Shoji Maehara1, Manami Kobayashi1, Mari Kuwada1, Tetsuya Nakamura1, Takashi Nishiyama1, Tominari Choshi1, Hirofumi Inoue1, ○Toshiyuki Hata1 (1. Faculty of Pharmacy and Pharmaceutical Sci., Fukuyama Univ.)

[27P01-111]Docking study on the position of nitro groups affecting the mutagenicity of nitroarenes

○Akiko Ohno1, Yoshio Okiyama1, Akihiko Hirose1, Kiyoshi Fukuhara2 (1. National Institute of Health Sciences, 2. Showa University School of Pharmacy)

[27P01-112]Development of in silico fragment mapping method based on experimentally determined protein-fragment complex structures

○Noriyuki Yamaotsu1, Shuichi Hirono1, Nobutada Tanaka1 (1. Sch. Pharm., Kitasato Univ.)

[27P01-113S]Quantum chemical calculation on nonenzymatic succinimide-formation mechanisms of the L-aspartic acid residues at N-terminus

○Kento Sakakibara1, Tomoki Nakayoshi1, Koichi Kato1,2, Eiji Kurimoto1, Akifumi Oda1,3 (1. Meijo Univ., 2. Kinjo Gakuin Univ., 3. Osaka Univ.)

[27P01-114S]Quantum chemical calculations of peptide formation under non-enzymatic conditions

○Haruka Kaneko1, Tomoki Nakayoshi1, Koichi Kato1,2, Eiji Kurimoto1, Akifumi Oda1,3 (1. Meijo Univ., 2. Kinjo Gakuin Univ., 3. Osaka Univ.)

[27P01-115]A research on the intermediate structures in the monooxygenation mechanism by cytochrome P-450

○Masayuki Hata1, Takeru Yamamura1, Takanao Wakafuji1 (1. College of Pharm. Sci., Matsuyama Univ.)

[27P01-116]Analysis of fluorescence properties of pyridine-maleimide derivatives using (TD-)DFT calculations

○Tatsusada Yoshida1, Kazune Momoeda1, Keitaro Tanaka1, Yasuhisa Nishimura2, Yukiko Ogawa1, Masayori Hagimori3 (1. Fucl. Pharm. Sci., Nagasaki Int. Univ., 2. Sch. Eng., Nagasaki Univ. , 3. Sch. Pharm., Mukogawa Women's Univ.)

[27P01-117S]Prediction of the substrate recognition mechanisms of PIMT by docking and molecular dynamics simulations

○Tomoki Nakayoshi1,2, Koichi Kato1,3, Ohgi Takahashi4, Eiji Kurimoto1, Akifumi Oda1,2,5 (1. Graduate School of Pharmacy, Meijo University, 2. Institute of Medical, Pharmaceutical, and Health Sciences, Kanazawa University, 3. College of Pharmacy, Kinjo Gakuin University, 4. Faculty of Pharmaceutical Sciences, Tohoku Medical and Pharmaceutical University, 5. Institute for Protein Research, Osaka University)

[27P01-118S]Prediction of three-dimensional structure affected by genetic polymorphism of N-acetyltransferase 2 by using molecular dynamics simulation

○Marina Nagae1, Tomoki Nakayoshi1, Koichi Kato1,2, Eiji Kurimoto1, Akifumi Oda1,3 (1. Meijo Univ., 2. Kinjo Gakuin Univ., 3. Osaka Univ.)

[27P01-119]Effects of Asn deamidaiton on the three-dimensional structure of γS-crystallin

○Koichi Kato1,2, Tomoki Nakayoshi2, Eiji Kurimoto2, Oda Akifumi2,3 (1. Col. of Pharm., Kinjo Gakuin Univ., 2. Facul. of Pharm., Meijo Univ., 3. Inst. for Prot. Res., Osaka Univ.)

[27P01-120]Analysis of trends in structural alerts and other substructures through drug discovery

○Hitomi Yuki1, Teruki Honma1 (1. RIKEN)

[27P01-121]Improving the accuracy of ligand docking calculation using hydration site analysis

○Tomoki Yoshida1, Shuichi Hirono1, Nobutada Tanaka1 (1. Sch. Pharm., Kitasato Univ.)

[27P01-122S]Electrostatic Potentials around the Proteins Crystallized by Ammonium Sulfate Preferably

○GUO YAN1, Qu Liang1, Nishida Noritaka1, Hoshino Tyuji1 (1. Department of Physical Chemistry Graduate School of Pharmaceutical Sciences Chiba University)

[27P01-123]Evaluation of a deep learning-based model for image discrimination of abnormal cell colonies in anchorage-independent colony formation assay

Shinji Kusakawa1, Yasunari Matsuzaka2, Yishihiro Uesawa2, Yoji Sato1, ○Mitsutoshi Satoh3 (1. Div. Cell-Based Thrp. Prod., NIHS, 2. Dept. Med. Mol. Inform., Meiji Pharmaceut. Univ., 3. Dept. Toxicol. & Pharmacol., Meiji Pharmaceut. Univ.)

[27P01-124]3D image creation of crude drug specimens by photogrammetry

○Koji Kobayashi1, Tadahiro Yahagi1, Keiichi Matsuzaki1 (1. School of Pharmacy, Nihon Univ.)

[27P01-L002]Building IC50 prediction model by QSAR using different assays.

○Katsuhisa Matsumoto1, Tomoyuki Miyao1,2, Kimito Funatsu1,2,3 (1. NAIST, 2. DSC., NAIST, 3. Grad. Sch. of Eng., Tokyo Univ.)
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