Hitomi Yuki

发表

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

T. Honma, Hitomi Yuki, M. Hata, 2012, Bioorganic & medicinal chemistry.

Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.

M. Shirouzu, T. Honma, Hitomi Yuki, 2017, Bioorganic & medicinal chemistry.

Identification of novel drug-resistant EGFR mutant inhibitors by in silico screening using comprehensive assessments of protein structures.

S. Yokoyama, M. Shirouzu, T. Honma, 2012, Bioorganic & medicinal chemistry.

Quantitative prediction of hERG inhibitory activities using support vector regression and the integrated hERG dataset in AMED cardiotoxicity database

T. Honma, Tomohiro Sato, Hitomi Yuki, 2021, Chem-Bio Informatics Journal.

Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.

T. Umehara, M. Shirouzu, H. Seimiya, 2019, Journal of medicinal chemistry.

Prediction of the site of CYP 3 A 4 metabolism of tolterodine by molecular dynamics simulation from multiple initial structures of the CYP 3 A 4-tolterodine complex

A. Konagaya, T. Honma, C. Watanabe, 2017 .

Prediction of the site of CYP3A4 metabolism of tolterodine by molecular dynamics simulation from multiple initial structures of the CYP3A4-tolterodine complex

A. Konagaya, T. Honma, C. Watanabe, 2017 .

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

Satoshi Tanaka, Shigeyuki Yokoyama, Hiroshi Kajita, 2013, Science Translational Medicine.

The ubiquinone synthesis pathway is a promising drug target for Chagas disease

M. Shirouzu, T. Honma, K. Kita, 2021, PloS one.

Molecular and morphological evidence of hybridization between native Ruditapes philippinarum and the introduced Ruditapes form in Japan

H. Kishino, K. Hamasaki, Hitomi Yuki, 2013, Conservation Genetics.

Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases

K. Shimuta, M. Ohnishi, K. Shinzawa-Itoh, 2022, Nature communications.

Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor.

S. Yokoyama, M. Shirouzu, T. Honma, 2012, Acta crystallographica. Section F, Structural biology and crystallization communications.

Combined inhibition of XIAP and BCL2 drives maximal therapeutic efficacy in genetically diverse aggressive acute myeloid leukemia

Jordan A. Ramilowski, Y. Okazaki, P. Vyas, 2021, Nature Cancer.

Insights from Pim1 structure for anti-cancer drug design

Naoko Ogawa, Hitomi Yuki, Akiko Tanaka, 2012, Expert opinion on drug discovery.

Prediction of Ligand-Induced Structural Polymorphism of Receptor Interaction Sites Using Machine Learning

Hitomi Yuki, Teruki Honma, Daisuke Takaya, 2013, J. Chem. Inf. Model..

A novel Pim-1 kinase inhibitor targeting residues that bind the substrate peptide.

S. Yokoyama, T. Honma, T. Nagano, 2012, Journal of molecular biology.

Design and Discovery of an Orally Efficacious Spiroindolinone-based Tankyrase Inhibitor for the Treatment of Colon Cancer.

T. Umehara, M. Shirouzu, H. Seimiya, 2020, Journal of medicinal chemistry.

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

Keiji Ogura, Hitomi Yuki, Tomohiro Sato, 2019, Scientific Reports.

Application of Support Vector Machine to Three-Dimensional Shape-Based Virtual Screening Using Comprehensive Three-Dimensional Molecular Shape Overlay with Known Inhibitors

Hitomi Yuki, Teruki Honma, Daisuke Takaya, 2012, J. Chem. Inf. Model..

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

Weihua Li, Eri Sano, Hitomi Yuki, 2010, J. Comput. Chem..

An epoxidation mechanism of carbamazepine by CYP3A4.

Yoshikazu Tanaka, S. Neya, Hitomi Yuki, 2008, Bioorganic & medicinal chemistry.

Predicting human liver microsomal stability with machine learning techniques.

Yojiro Sakiyama, Hitomi Yuki, Teruki Honma, 2008, Journal of molecular graphics & modelling.

Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir Compared with Its Initial Screening Hit

Kaori Fukuzawa, C. Watanabe, Yoshio Okiyama, 2023, The journal of physical chemistry letters.

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

Noriyuki Kurita, Kaori Fukuzawa, Tatsuya Takagi, 2021, J. Chem. Inf. Model..

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

Kaori Fukuzawa, Shigeyuki Yokoyama, Shigenori Tanaka, 2017, J. Chem. Inf. Model..

Implementation of π‐π interactions in molecular dynamics simulation

Masayuki Hata, Hitomi Yuki, Yoshikazu Tanaka, 2007, J. Comput. Chem..

New antimalarials identified by a cell-based phenotypic approach: Structure-activity relationships of 2,3,4,9-tetrahydro-1H-β-carboline derivatives possessing a 2-((coumarin-5-yl)oxy)alkanoyl moiety.

T. Honma, Takeshi Shimizu, Y. Futamura, 2022, Bioorganic & medicinal chemistry.

Molecular and morphological evidence of hybridization between native Ruditapes philippinarum and the introduced Ruditapes form in Japan

H. Kishino, K. Hamasaki, Hitomi Yuki, 2013, Conservation Genetics.

Identification of novel drug-resistant EGFR mutant inhibitors by in silico screening using comprehensive assessments of protein structures.

S. Yokoyama, M. Shirouzu, T. Honma, 2012, Bioorganic & medicinal chemistry.