[28-22-am] Informatics, Computational chemistry | The 146th Annual Meeting of the Pharmaceutical Society of Japan (Osaka)

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Session Details

Oral Presentation(B) Pharmaceutical Physics

[28-22-am]Informatics, Computational chemistry

Sat. Mar 28, 2026 9:30 AM - 11:06 AM JST
Sat. Mar 28, 2026 12:30 AM - 2:06 AM UTC

Room 22 (2102, Bldg. 2, Area 4 [1F])

Chair: Hiroaki Saito, Yoshiharu Mori

9:30 AM - 9:42 AM JST(12:30 AM - 12:42 AM UTC)

[28-22-am01S]Quantum Chemical Study of Metal-Ion-Catalyzed Deamidation of Asparagine Residues

○Ayato Mizuno¹, Tomoki Nakayoshi^1,2, Yuhki Ishimaru³, Mitsutaka Okumura³, Koichi Kato^1,4, Akifumi Oda¹ (1. Grad. Sch. Pharm., Meijo Univ., 2. Inst. Adv. Res., Nagoya Univ., 3. Grad. Sch. Sci., UOsaka, 4. Shonan Univ. Med. Sci.)

9:42 AM - 9:54 AM JST(12:42 AM - 12:54 AM UTC)

[28-22-am02S]Interaction Analysis of Zinc-Containing Protein HDAC8 and LigandsUsing Classical MD and the FMO Method

○SIYUN WANG¹, Shuhei Miyakawa¹, Yu-Shi Tian¹, Daisuke Takaya¹, Kaori Fukuzawa¹ (1. Grad. Sch. Pharm. Sci., The Univ. of Osaka.)

9:54 AM - 10:06 AM JST(12:54 AM - 1:06 AM UTC)

[28-22-am03S]Rational design of anti-prion compounds using a novel molecular dynamics-based protein-small molecule docking method

○Sakura Hyakuta¹, Takuya Nishinakagawa², Daisuke Ishibashi², Satoshi Mizuta³, Yuji Kamatari⁴, Takeshi Ishikawa¹ (1. Grad. Sch. Sci. and Eng., Kagoshima Univ., 2. Pharm. Sci., Fukuoka Univ., 3. Grad. Sch. Bio. Sci., Nagasaki Univ., 4. iGCORE, Gifu Univ.)

10:06 AM - 10:18 AM JST(1:06 AM - 1:18 AM UTC)

[28-22-am04]Development of an automated docking and optimization system for covalent ligand design

○Yasuhiko Izumi¹, Cocoro Inoue¹, Takanori Urano¹, Kouya Yamaki¹, Yutaka Koyama¹ (1. Kobe Pharm Univ.)

10:18 AM - 10:30 AM JST(1:18 AM - 1:30 AM UTC)

[28-22-am05]Discovery of histone deacetylase inhibitors using AI-driven iterative screening

○Yugo Shimizu¹, Juhyun Yun², Yasunobu Yamashita², Takayoshi Suzuki², Kazuyoshi Ikeda¹ (1. RIKEN, R-CCS, 2. SANKEN, Osaka Univ.)

10:30 AM - 10:42 AM JST(1:30 AM - 1:42 AM UTC)

[28-22-am06S]Development and Application of a Multimodal Deep Learning Framework for Predicting E3 Ubiquitin Ligase-Substrate Interactions

○Tomoya Sakuma^1,2, Yuki Otani^1,2, Hideyuki Shimizu^1,2 (1. Institute of Integrated Research, Institute of Science Tokyo, 2. Grad. Sch. Med. Dent. Sci., Institute of Science Tokyo)

10:42 AM - 10:54 AM JST(1:42 AM - 1:54 AM UTC)

[28-22-am07S]Interpretable modeling for drug-drug interaction prediction

○Iori Azuma^1,2, Kenichiro Imai¹, Tadahaya Mizuno^2,3, Jun Sese⁴ (1. National Institute of Advanced Industrial Science and Technology, 2. Grad. Pharm. Sci., The University of Tokyo, 3. The Institute of Statistical Mathematics, 4. Humanome Lab. Inc.)

10:54 AM - 11:06 AM JST(1:54 AM - 2:06 AM UTC)

[28-22-am08]Establishment of VarMeter2: A protein structure-based approach for predicting the pathogenicity of missense variants

○Yoshiki Yamaguchi¹, Shiho Ohno¹, Chika Ogura², Akane Yabuki³, Kazuyoshi Itoh⁴, Noriyoshi Manabe¹, Kiyohiko Angata⁴, Akira Togayachi⁴, Kiyoko Aoki-Kinoshita^3,4,5, Jun-ichi Furukawa⁵, Kei-ichiro Inamori⁶, Jin-Ichi Inokuchi⁷, Tadashi Kaname⁸, Shoko Nishihara^3,4 (1. Struct. Glycobiol., Tohoku Med. Pharm. Univ., 2. Fac. Sci. Eng., Soka Univ., 3. Grad. Sch. Sci. Eng., Soka Univ., 4. GaLSIC, Soka Univ., 5. iGCORE, Nagoya Univ., 6. Glycopathol., Tohoku Med. Pharm. Univ., 7. Grad. Sch. Sci., Osaka Univ., 8. NCCHD)

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