ユニットリーダー
本間 光貴
Ph.D.
創薬分子設計基盤ユニット
[2025年4月よりBDRから生命医科学研究センター(IMS)に所属が変わりました]
拠点 横浜
E-mail honma.teruki@riken.jp
創薬分子設計基盤ユニットでは、各創薬基盤間の連携により、標的タンパク質の立体構造と既知阻害剤情報を用いて、最新のモデリング理論と統計理論の両面から精度の高いインシリコスクリーニングを実現しています。スクリーニング結果などの実験データを機械学習させて主活性だけでなくADMETを考慮した化合物最適化設計の実施、標的タンパク質構造と化合物の複合体構造を元にした量子化学計算による相互作用解析が可能です。
主要論文
Komura H, Watanabe R, Kawashima H, et al.
A public-private partnership to enrich the development of in silico predictive models for pharmacokinetic and cardiotoxic properties.
Drug discovery today
26(5), 1275-1283 (2021)
doi: 10.1016/j.drudis.2021.01.024
Watanabe C, Okiyama Y, Tanaka S, et al.
Molecular recognition of SARS-CoV-2 spike glycoprotein: quantum chemical hot spot and epitope analyses.
Chemical Science
12(13), 4722-4739 (2021)
Takaya D, Watanabe C, Nagase S, et al.
FMODB: the world's first database of quantum mechanical calculations for biomacromolecules based on the fragment molecular orbital method.
Journal of Chemical Information and Modeling
61(2), 777-794 (2021)
Sato T, Sekimata K, Sakai N, et al.
Structural Basis of Activin Receptor-Like Kinase 2 (R206H) Inhibition by Bis-heteroaryl Pyrazole-Based Inhibitors for the Treatment of Fibrodysplasia Ossificans Progressiva Identified by the Integration of Ligand-Based and Structure-Based Drug Design Approaches.
ACS Omega
5(20), 11411-11423 (2020)
Shirai F, Mizutani A, Yashiroda Y, et al.
Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer.
Journal of Medicinal Chemistry
63(8), 4183-4204 (2020)
Ogura K, Sato T, Yuki H, Honma T.
Support Vector Machine model for hERG inhibitory activities based on the integrated hERG database using descriptor selection by NSGA-II.
Scientific Reports
9(1), 1-12 (2019)
Sato T, Yuki H, Ogura K, Honma T.
Construction of an integrated database for hERG blocking small molecules.
PLoS One
13(7), e0199348/1-e0199348/18 (2018)
Watanabe C, Watanabe H, Fukuzawa K, et al.
Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach.
Journal of Chemical Information and Modeling
57(12), 2996-3010 (2017)
Saito Y, Yuki H, Kuratani M, et al.
A pyrrolo-pyrimidine derivative targets human primary AML stem cells in vivo.
Science Translational Medicine
5(181), 181ra152 (2013)
doi: 10.1126/scitranslmed.3004387
Yuki H, Honma T, Hata M, Hoshino T.
Prediction of sites of metabolism in a substrate molecule, instanced by carbamazepine oxidation by CYP3A4.
Bioorganic & Medicinal Chemistry
20(2), 775-783 (2012)
doi: 10.1016/j.bmc.2011.12.004
