List of works - Hitomi Yuki

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

scientific article

A pyrrolo-pyrimidine derivative targets human primary AML stem cells in vivo

scientific article

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

scientific article published on 16 June 2017

An epoxidation mechanism of carbamazepine by CYP3A4.

scientific article published on 10 March 2008

Application of support vector machine to three-dimensional shape-based virtual screening using comprehensive three-dimensional molecular shape overlay with known inhibitors.

scientific article

Construction of an integrated database for hERG blocking small molecules

scientific article published on 06 July 2018

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

scientific article published on 01 April 2020

Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors

scientific article published on 01 April 2019

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

scientific article

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

scientific article

Identification of pyrrolo[2,3-d]pyrimidines as potent HCK and FLT3-ITD dual inhibitors

scientific article published on 7 October 2017

Implementation of pi-pi interactions in molecular dynamics simulation

scientific article published in April 2007

Insights from Pim1 structure for anti-cancer drug design.

scientific article published on 25 September 2012

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

scientific article published in November 2010

Predicting human liver microsomal stability with machine learning techniques

scientific article

Prediction of ligand-induced structural polymorphism of receptor interaction sites using machine learning.

scientific article published on 15 February 2013

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

scientific article published on 08 December 2011

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

scientific article published on 21 August 2019

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.

scientific article published on 7 November 2017

List of works by Hitomi Yuki

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

A pyrrolo-pyrimidine derivative targets human primary AML stem cells in vivo

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

An epoxidation mechanism of carbamazepine by CYP3A4.

Application of support vector machine to three-dimensional shape-based virtual screening using comprehensive three-dimensional molecular shape overlay with known inhibitors.

Construction of an integrated database for hERG blocking small molecules

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

Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors

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

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

Identification of pyrrolo[2,3-d]pyrimidines as potent HCK and FLT3-ITD dual inhibitors

Implementation of pi-pi interactions in molecular dynamics simulation

Insights from Pim1 structure for anti-cancer drug design.

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

Predicting human liver microsomal stability with machine learning techniques

Prediction of ligand-induced structural polymorphism of receptor interaction sites using machine learning.

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

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

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.