Unit Leader
Teruki Honma
Ph.D.
Drug Discovery Computational Chemistry Platform Unit
LocationYokohama
E-mailhonma.teruki[at]riken.jp
Please replace [at] with @.
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 Wed Dec 01 00:00:00 JST 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 Mon Nov 01 00:00:00 JST 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 Mon Mar 01 00:00:00 JST 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 Tue Dec 01 00:00:00 JST 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 Sun Nov 01 00:00:00 JST 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 Sun Dec 01 00:00:00 JST 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 Thu Nov 01 00:00:00 JST 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 Wed Mar 01 00:00:00 JST 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 Fri Nov 01 00:00:00 JST 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 Sat Dec 01 00:00:00 JST 2012
doi: 10.1016/j.bmc.2011.12.004
Members
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
Assistant
