[28P2-am1-001] Investigation of effective data utilization of CYP inhibition data in public database and development of in silico prediction models

○Reiko Watanabe¹, Hitoshi Kawashima², Masataka Kuroda^2,3, Kenji Mizuguchi¹ (1. Institute of Protein Reserch, Osaka Unibiersity, 2. National Institutes of Biomedical Innovation, Health and Nutrition, 3. Discovery Technology Laboratories, Mitsubishi Tanabe Pharma Corporation)

[28P2-am1-002] Identification of the binding mode of the μ-opioid receptor allosteric ligand BMS-986122

○Noriyuki Yamaotsu¹, Marina Yamamoto¹, Nobutada Tanaka¹ (1. Sch. Pharm., Kitasato Univ.)

[28P2-am1-003S] In silico model for predicting skin permeation of substances under its finite dose application.

○Ibuki Narita¹, Chihiro Fujiwara¹, Shoko Itakura¹, Kenji Sugibayashi^1,2, Hiroaki Todo¹ (1. Fac. Pharm. Pharm. Sci., Josai Univ., 2. Josai int. Univ.)

[28P2-am1-004] A calculation method for molecular interaction fields describing halogen bonds in ligand-binding sites of proteins

○Daichi Hayakawa¹, Yurie Watanabe¹, Hiroaki Gouda¹ (1. Sch. Pharm., Showa Univ.)

[28P2-am1-005] Inhibitory activity of 2-phenylisoindolin-1-one analogues for monoamine oxidase

○Fuka Taniyama¹, Fusei Oka¹, Yuhzo Hieda^2,1, Shoji Maehara¹, Toshiyuki Hata¹ (1. Fac. Pharm. Pharm. Sci., Fukuyama Univ., 2. Common Resour. Ctr., Fukuyama Univ.)

[28P2-am1-006] Prediction of inhibitory activity of Monoamine oxidase by machine learning

○Masayuki Toki¹, Shoji Maehara¹, Toshiyuki Hata¹ (1. Fac. Pharm. Pharm. sci., Fukuyama Univ.)

[28P2-am1-007] Creating a Graph Neural Network for prediction of an inhibitory activity against SARS-CoV-2 main protease

○Mana Ohira¹, Shoji Maehara¹, Toshiyuki Hata¹ (1. Fac Pharm. Pharm. Sci., Fukuyama Univ.)

[28P2-am1-008S] Binding simulation of Sialyl Leuwis X surrogate octapeptide and Selectin for improved selectivity

○Yuuka Shirahama¹, Kaisei Motoyama¹, Susumu Kawano¹, Hiroaki Kaji¹ (1. Shujitsu University School of Pharmacy)

[28P2-am1-009S] Development and performance evaluation of a machine learning-based model for predicting binding poses of RORγ inhibitors

○Daiki Fujioka¹, Kentaro Kawai¹, Yukiko Karuo¹, Atsushi Tarui¹, Kazuyuki Sato¹, Masaaki Omote¹ (1. Sch. Pharm. Sci., Setsunan Univ.)

[28P2-am1-010] Discovery of DPP8 inhibitors by in silico fragment mapping method

○Shin-ichiro Ozawa¹, Momoka Yada¹, Ruri Sasaki¹, Nobutada Tanaka¹ (1. Sch. Pharm., Kitasato Univ.)

[28P2-am1-011S] Understanding descriptor generation methods using the Encoder-Decoder model focused on compound structures

○Shunpei Nemoto¹, Tadahaya Mizuno¹, Hiroyuki Kusuhara¹ (1. Grad. Sch. Pharm Sci., Univ of Tokyo.)

[28P2-am1-012] In silico screening of synthetic mid-sized molecule inhibiting protein-protein interaction involved in COVID-19 infection

○Tomoki Yonezawa¹, Yugo Shimizu¹, Kazuyoshi Ikeda^1,2, Yuichiro Yamamoto³, Kohji Noguchi³, Shota Sakai⁴, Masayoshi Fukasawa⁴, Mariko Yokogawa¹, Masanori Osawa¹ (1. Fac. Pharm., Keio Univ., 2. RIKEN, 3. Fac. Pharm. Sci., TUS, 4. Dept. Biochem. Cell Biol., NIID)

[28P2-am1-013] Proposals for 'autonomous research' and considerations on 'autonomous drug discovery' (III)

○kohtaro Yuta¹ (1. In Silico Data, Ltd.)

[28P2-am1-014S] Development of anisotropic mesenchymal stem cell sheet using patterned thermo-responsive cell culture dish

○Hasumi Kuramochi¹, Hironobu Takahashi², David Grainger³, Kenjiro Hanaoka¹, Kenichi Nagase¹ (1. Grad. Sch. Pharm. Sci., Keio Univ., 2. Inst. Adv. Biomed. Sci. Eng. Tokyo Women’s Med. Univ., 3. Univ. Utah, Dept. Bioeng.)

[28P2-am1-015] Research on the specific−recognition mechanism of the Fab antibody against the VQIINK sequence in tau

○Tomohiro Tsuchida¹, Kanna Kobashigawa¹, Takahiro Tsuchiya¹, Katsushiro Miyamoto¹, Katsuhiko Minoura¹, Yasuko In¹, Taizo Taniguchi², Koji Tomoo¹ (1. Osaka Medical and Pharmaceutical University, 2. Pharmacrea Kobe)

[28P2-am1-016S] Crystallization of podocin, associated with nephrotic syndrome

○Koki Ando¹, Hideshi Yokoyama¹ (1. Grad. Sch. Pharm. Sci., Tokyo Univ. Sci.)

[28P2-am1-017] Rational Studies for Weak Interaction in Protein thorough the Blue Copper Protein, Pseudoazurin Met16X mutants

○Takamitsu Kohzuma¹, Takahide Yamaguchi¹, Attila Taborosi¹, Seiji Mori¹ (1. Grad. Sch. Col. Sci. Engi., Ibaraki Univ.)

[28P2-am1-018] NMR-based drug design of the entry inhibitor of SARS-CoV-2 targeting the interaction between SARS-CoV-2 spike protein and hACE2

○Mariko Yokogawa¹, Mahoro Horiuchi¹, Syunki Kaneichi¹, Taiga Otake¹, Tomoki Yonezawa¹, Yugo Shimizu¹, Kazuyoshi Ikeda^1,2, Yuichiro Yamamoto³, Shota Sakai⁴, Kohji Noguchi³, Masayoshi Fukasawa⁴, Masanori Osawa¹ (1. Fac. Pharm., Keio Univ., 2. RIKEN, 3. Pharm. Sci., Tokyo Univ. of Sci., 4. NIID)

[28P2-am1-019] Crystallization and structure analysis of anion exchange domains using LCP method in human erythrocyte membrane protein Band 3

○Masaaki Kudo¹, Keigo Takashima¹, Rio Yano¹, Hinako Hatae¹, Hiroyuki Kuma¹ (1. Grad. Sch. Pharm. Sci., Nagasaki international Univ.)

[28P2-am1-020S] Optimization of Crystallize conditions for Human Lysozyme using Thermal Shift Assay for High Resolution Crystallographyc analysis.

○Mai Tachibana¹, Matsudate Aika¹, Kikuti Ai¹, Nakaya Misaki¹, Kanno Haruka¹, Sasaki Manaka¹, Tahara Koujun¹, Ohata Aoi¹, Sakamoto Yasumitsu¹, Nonaka Takamasa¹ (1. Sch. Pharm., Iwate Med. Univ.)

[28P2-am1-021S] Development of Liquid Sample Observation Method for Pulse Electron Microscope

○Ryoya Katayama¹, Takeru Yamasaki¹, Tomoharu Matsumoto¹, Akihiro Narita¹ (1. Grad. Sch. Sci., Nagoya Univ.)

[28P2-am1-022S] Molecular mechanism of ANGPTL6 recognition by immune activation receptor LILRA2

○Jiaqi Wang¹, Atsushi Furukawa^1,2, Rika Yamazaki¹, Kouyuki Hirayasu^3,4, Tsuyoshi Kadomatsu⁵, Yuichi Oike⁵, Hisashi Arase³, Katsumi Maenaka^1,6 (1. Pharm. Sci., Hokkaido Univ., 2. Pharm., Kanazawa Univ., 3. Res. Inst. Microbial Diseases, Osaka Univ., 4. Adv. Preventive. Med. Sci. Res. Center., Kanazawa Univ., 5. Med., Kumamoto Univ., 6. GSD, Hokkaido Univ.)

[28P2-am1-023S] Structural basis for the inhibition mechanism of hepatitis B virus infection by oolonghomobisflavan C

○Tomoaki Ishiba¹, Mariko Yokogawa¹, Terumi Yokota¹, Masanori Osawa¹ (1. Grad. Sch. Pharm. Sci., keio Univ.)

[28P2-am1-024] Analysis of the secretion mechanism of a soluble colonization factor of ETEC in response to environmental signals

○Masaki Orita¹, Hiroya Oki², Minato Iimori¹, Tomoya Imai³, Shigeaki Matsuda², Tetsuya Iida^2,4, Takuya Yoshida⁵, Tadayasu Ohkubo^4,5, Shota Nakamura^2,4, Kazuki Kawahara^4,5 (1. Sch. Pharm. Sci., Osaka Univ., 2. RIMD, Osaka Univ., 3. RISH, Kyoto Univ., 4. CiDER, Osaka Univ., 5. Grad. Sch. Pharm. Sci., Osaka Univ.)

[28P2-am1-025] Crystal structure of 5'-deoxy-5'-methylthioadenosine phosphorylase from the archaeon Aeropyrum pernix K1

○Yasuhito Iizuka^1,2, Makiko Kikuchi², Takahiro Yamauchi^1,3, Masaru Tsunoda^1,2 (1. Grad. Sch. Life Sci. Technol. , Iryo Sosei Univ., 2. Fac.Pharm., Iryo Sosei Univ., 3. Pharm., Fukushima Rosai Hosp.)

[28P2-am1-026] Structural study of the nuclear transporting mechanism of ZFTA-RelA fusion protein

○Sachiko Toma-Fukai^1,2, Hiroaki Matsuura³, Naoki Sakai³, Kunio Hirata³, Yuki Matsuya², Hikaru Shimizu², Koki Hayama¹, Shoma Imamura¹, Ruri Kojima⁴, Toshiyuki Shimizu², Hironari Kamikubo¹, Daisuke Kawauchi⁵, Shinya Ohata^2,4 (1. Grad. Sch. Sci. and Tech., NAIST, 2. Grad. Sch. Pharm. Sci., The Univ. of Tokyo, 3. RSC, 4. Musashino Univ., 5. NCNP)

[28P2-am1-027] Analyses of the interaction between lipocalin-type prostaglandin D synthase and its product

○Takaya Yamamoto¹, Ren Masaki¹, Shubin Qin¹, Shigeru Shimamoto², Kazuki Kawahara¹, Takuya Yoshida¹, Tadayasu Ohkubo¹ (1. Grad. Sch. Pharm. Sci., Osaka Univ., 2. Fac. Sci. Engr., Kindai Univ.)

[28P2-am1-028S] Preparation and crystallization of CENP-E motor domain-inhibitor complex

○Akira Suzuki¹, Asuka Shibuya¹, Naohisa Ogo², Jun-ichi Sawada², Akira Asai², Hideshi Yokoyama¹ (1. Grad. Sch. Pharm. Sci., Tokyo University of Science, 2. Grad. Sch. Pharm. Sci., University of Shizuoka)

[28P2-am1-029] Dynamic analysis of conformational changes of hemagglutinin induced by pH decrease using high-speed atomic force microscopy

Takaki Akiyama¹, ○Yifan Yang^1,2, Hideo Fukuhara¹, Katsumi Maenaka¹ (1. Grad. Sch. Pharm. Sci., Hokkaido Univ., 2. Grad. Sch. Pharm. Sci., Kumamoto Univ.)

[28P2-am1-030] Porphyrins as DNA Topoisomerase I Inhibitors (2)

○Hiroki Munakata¹, Ayane Matsuda¹, Chika Hashidume¹ (1. Faculty of Pharmaceutical Sciences, Hokuriku University)

[28P2-am1-031] Involvement of sulfite-derived radical production with colon inflammation in DSS-exposed mice

○Keiji Yasukawa¹, Eisho Kozakura¹, Taiki Sato¹, Ayami Morimoto¹, Ayaka Morisaki¹, Tomoko Higuchi¹, Yosuke Yamawaki¹, Susumu Koyama¹ (1. Fac. Pharm. Sci., Daiichi Univ. Pharm.)

[28P2-am1-032S] A formulation using insulin prodrug for avoiding hypoglycemia

○Mako Okabe¹, Saeko Kitazawa¹, Chisato Mori¹, Miho Koita¹, Minori Kojima¹, Hiroki Koyama¹, Satoshi Kitaoka¹, Yuya Egawa¹ (1. Pharm. Josai Univ.)

Session information

[28P2-am1] Informatics, in silico chemistry (computational chemistry)/Structural biology/Others