BDR researchers coming from diverse research fields are working together to achieve higher goals.

Seminars & Symposia

Seminars & Symposia

BDR hosts annual symposium and regular seminars inviting international scientists in life science.

Careers & Study

Careers & Study

BDR embraces people from diverse backgrounds, and strives to create an open and supportive setting for research.



BDR communicates the appeal and significance of our research to society through the use of various media and activities.



From research, events, people and everything in between, find out what’s going on at RIKEN BDR.

About Us

About Us

Exploring the scientific foundations of life through interdisciplinary approaches to address society’s problems.

Teruki Honma

Unit Leader
Teruki Honma Ph.D.

Drug Discovery Computational Chemistry Platform Unit



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Our unit realizes highly accurate in silico screening from the latest modeling and statistical theory based on three-dimensional structures of target proteins and known inhibitors through collaboration among other drug discovery platform units. We utilize machine learning prediction by experimental data such as assay results and accurate interaction analysis using quantum chemical calculations based on target protein-compound complex structures to optimize compound design considering both main activity and ADMET.

Selected Publications

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


Teruki Honma

Unit Leader

Hitomi Yuki

Technical Scientist

Tomohiro Sato

Research Scientist

Chiduru Watanabe

Research Scientist

Kikuko Kamisaka

Technical Scientist

Mayuko Yasuda

Expert Technician

Norihiko Tani

Technical Staff I

Yuki Saito