Researchers

NAKAMURA Shinya

Faculty	Department of Pharmaceutical Sciences
Researchmap	https://researchmap.jp/nakas

物理化学, フラグメント分子軌道法, 計算化学, SBDD, 分子設計, 分子動力学, 構造活性相関

Design, Synthesis and Structure–Activity Relationship Studies of Protein Kinase CK2 Inhibitors Containing a Purine Scaffold
Keiji Nishiwaki; Shinya Nakamura; Kenji Yoshioka; Eri Nakagawa; Shiori Nakatani; Masato Tsuyuguchi; Takayoshi Kinoshita; Isao Nakanishi
Chemical and Pharmaceutical Bulletin 71 (7) , 558-565, 1, Jul. 2023 , Refereed
Fragment Molecular Orbital based affinity prediction toward pyruvate dehydrogenase kinases: Insights into the charge transfer in hydrogen bond networks
Tatsuo Akaki; Shinya Nakamura; Keiji Nishiwaki; Isao Nakanishi
Chemical and Pharmaceutical Bulletin 71 (4) , 299-306, Feb. 2023 , Refereed
System truncation accelerates binding affinity calculations with the fragment molecular orbital method: A benchmark study
Shinya Nakamura; Tatsuo Akaki; Keiji Nishiwaki; Midori Nakatani; Yuji Kawase; Yuki Takahashi; Isao Nakanishi
Journal of Computational Chemistry 44 (7) , 824-831, 29, Nov. 2022 , Refereed

Improvement of Pseudo-molecule Generation on Solvent Dipole Ordering Virtual Screening (SDO-VS) , Shinya Nakamura , The 11th China-Japan Joint Symposium on Drug Design and Development , 23, Jun. 2018
計算化学初心者のための分子動力学計算講習会～WindowsPCで行うMD計算の環境作りと失敗しないための考え方～ , 中村真也 , 第8回ケモインフォマティクス入門講座 , 11, Nov. 2017
Practical research of Solvent Dipole Ordering for Drug Discovery , Shinya Nakamura; Shotaku KIMURA; Hayao KITAYOSHI; Isao; NAKANISHI , 第10回分子科学討論会2016神戸 , 15, Sep. 2016

Structure activity relationship study of ck2 inhibitors with a pyrazole scaffold by nitrogen scan , 奥村政輝; 中西伸介; 栗本泰奈; 西脇敬二; 中村真也; 大石真也; 大野浩章; 仲西功 , 日本薬学会年会要旨集(CD-ROM) , 140th , 2020
Structure-activity relationship study of CK2 inhibitors with a pyrazole scaffold by nitrogen scan , 奥村政輝; 中西伸介; 栗本泰奈; 西脇敬二; 中村真也; 大石真也; 大野浩章; 仲西功 , 構造活性相関シンポジウム講演要旨集 , 47th (CD-ROM) , 2019
RAGEを標的とした化学療法誘起末梢神経障害治療薬の探索 in silicoドラッグ・リプロファイリング/リポジショニングからのアプローチ , 脇谷航平; 関口富美子; 坪田真帆; 中村真也; 仲西功; 川畑篤史 , PAIN RESEARCH , 33 , 2 , 157 , 157 , Jun. 2018