チームディレクター
本間 光貴 Ph.D.

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

Sato T, Hashimoto N, Honma T.
Bioisostere Identification by Determining the Amino Acid Binding Preferences of Common Chemical Fragments.
Journal of Chemical Information and Modeling 57(12), 2938-2947 (2017) doi: 10.1021/acs.jcim.7b00092

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) doi: 10.1021/acs.jcim.7b00110

Okada-Iwabu M, Yamauchi T, Iwabu M, et al.
A small-molecule AdipoR agonist for type 2 diabetes and short life in obesity.
Nature 503, 493-499 (2013) doi: 10.1038/nature12656

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

Shiba T, Kido Y, Sakamoto K, et al.
Structure of the trypanosome cyanide-insensitive alternative oxidase.
Proceedings of the National Academy of Sciences of the United States of America 110(12), 4580-5 (2013) doi: 10.1073/pnas.1218386110

Takaya D, Sato T, Yuki H, et al.
Prediction of Ligand-Induced Structural Polymorphism of Receptor Interaction Sites Using Machine Learning.
Journal of Chemical Information and Modeling 53(3), 704-716 (2013) doi: 10.1021/ci300458g

Sato T, Watanabe H, Tsuganezawa K, et al.
Identification of novel drug-resistant EGFR mutant inhibitors by in silico screening using comprehensive assessments of protein structures.
Bioorganic & Medicinal Chemistry 20(12), 3756-67 (2012) doi: 10.1016/j.bmc.2012.04.042

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), 775-83 (2011) doi: 10.1016/j.bmc.2011.12.004

Sato T, Honma T, Yokoyama S.
Combining Machine Learning and Pharmacophore-based Interaction Fingerprint for in silico Screening.
Journal of Chemical Information and Modeling 50(1), 170-85 (2010) doi: 10.1021/ci900382e

Sato T, Matsuo Y, Honma T, Yokoyama S.
In silico functional profiling of small molecules and its applications.
Journal of Medicinal Chemistry 51(24), 7705-16 (2008) doi: 10.1021/jm800504q