A Pyrrolo-Pyrimidine Derivative Targets Human Primary AML Stem Cells in Vivo

Yoriko Saito, Hitomi Yuki, M. Kuratani, +26

Science Translational Medicine

Predicting human liver microsomal stability with machine learning techniques

Yojiro Sakiyama, Hitomi Yuki, Takashi Moriya, +4

Journal of Molecular Graphics and Modelling

EngineeringHepatologyMachine LearningLiver PhysiologyComputational Biology +7

Support Vector Machine model for hERG inhibitory activities based on the integrated hERG database using descriptor selection by NSGA-II

Keiji Ogura, Tomohiro Sato, Hitomi Yuki, +1

Scientific Reports

FMODB: The World’s First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method

Daisuke Takaya, Chiduru Watanabe, Shunpei Nagase, +15

Journal of Chemical Information and Modeling

Fragment Molecular OrbitalEngineeringMolecular BiologyComputational ChemistryMolecular Computing +23

Construction of an integrated database for hERG blocking small molecules

Tomohiro Sato, Hitomi Yuki, Keiji Ogura, +1

PLoS ONE

Drug TargetSar DatabaseMolecular BiologyChemical BiologyMolecular Computing +19

Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors

Fumiyuki Shirai, Takeshi Tsumura, Yoko Yashiroda, +27

Journal of Medicinal Chemistry

Cancer BiologyPharmaceutical ChemistryTumor BiologyCanonical Wnt PathwayMedicinal Chemistry +15

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

Chiduru Watanabe, Hirofumi Watanabe, Kaori Fukuzawa, +7

Journal of Chemical Information and Modeling

Survivin Inhibits Apoptosis in Cytotrophoblasts

Arihiro Shiozaki, Keiko Kataoka, Mitsunori Fujimura, +3

Placenta

ApoptosisCell DeathCellular BiochemistrySurvivin Inhibits ApoptosisMedicine +3

Prediction of sites of metabolism in a substrate molecule, instanced by carbamazepine oxidation by CYP3A4

Hitomi Yuki, Teruki Honma, Masayuki Hata, +1

Bioorganic & Medicinal Chemistry

Substrate MoleculeBioorganic ChemistryCarbamazepine OxidationBiochemistryAldehyde Dehydrogenase +7

Mechanism of the decrease in catalytic activity of human cytochrome P450 2C9 polymorphic variants investigated by computational analysis

Eri Sano, Weihua Li, Hitomi Yuki, +6

Journal of Computational Chemistry

Drug TargetAldo-keto ReductaseComputational AnalysisMolecular BiologyAnalytical Ultracentrifugation +20