Lista de obras - Yoshifumi Fukunishi - Dominio Público Uruguay

A new method for in-silico drug screening and similarity search using molecular dynamics maximum volume overlap (MD-MVO) method

artículo científico publicado en 2008

A virtual active compound produced from the negative image of a ligand-binding pocket, and its application to in-silico drug screening

artículo científico publicado en 2006

An accurate pharmacophore mapping method by NMR spectroscopy

artículo científico publicado en 2011

An efficient in silico screening method based on the protein-compound affinity matrix and its application to the design of a focused library for cytochrome P450 (CYP) ligands

artículo científico publicado en 2006

Bongkrekic acid as a selective activator of the peroxisome proliferator-activated receptor γ (PPARγ) isoform

artículo científico publicado en 2015

Cannabidiol-2',6'-dimethyl ether as an effective protector of 15-lipoxygenase-mediated low-density lipoprotein oxidation in vitro

artículo científico publicado en 2011

Catalytic mechanism of the primary human prostaglandin F2α synthase, aldo-keto reductase 1B1--prostaglandin D2 synthase activity in the absence of NADP(H)

artículo científico publicado en 2011

Classification of chemical compounds by protein-compound docking for use in designing a focused library.

artículo científico publicado en 2006

Computational Study of Drug Binding Affinity to Influenza A Neuraminidase Using Smooth Reaction Path Generation (SRPG) Method.

artículo científico publicado en 2015

Computer-based methods for the mouse full-length cDNA encyclopedia: real-time sequence clustering for construction of a nonredundant cDNA library.

artículo científico publicado en 2001

Coupling of protein surface hydrophobicity change to ATP hydrolysis by myosin motor domain

artículo científico publicado en 1997

Definition of Drug-Likeness for Compound Affinity ⬇️

artículo científico publicado el 27 de abril de 2011

Development of Chemical Compound Libraries for In Silico Drug Screening

artículo científico publicado en 2010

Finding ligands for G protein-coupled receptors based on the protein-compound affinity matrix

scientific article published on 10 May 2006

Free Energy Profile of APOBEC3G Protein Calculated by a Molecular Dynamics Simulation

artículo científico publicado en 2012

Functional annotation of a full-length mouse cDNA collection

artículo científico publicado en 2001

Generalized simulated tempering realized on expanded ensembles of non-Boltzmann weights

scientific article published on 01 September 2004

Generation of a flexible loop structural ensemble and its application to induced-fit structural changes following ligand binding

scientific article published on 31 January 2006

Identification of Mepenzolate Derivatives With Long-Acting Bronchodilatory Activity.

artículo científico publicado en 2018

Improved estimation of protein-ligand binding free energy by using the ligand-entropy and mobility of water molecules

artículo científico publicado en 2013

In silico fragment screening by replica generation (FSRG) method for fragment-based drug design

artículo científico publicado en 2009

In-silico drug screening method based on the protein-compound affinity matrix using the factor selection technique

scientific article published on 13 January 2007

LigandBox: A database for 3D structures of chemical compounds.

artículo científico publicado en 2013

Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics

artículo científico publicado en 2016

Modelling of third cytoplasmic loop of bovine rhodopsin by multicanonical molecular dynamics

artículo científico publicado en 2004

Molecular Dynamics Simulations Accelerated by GPU for Biological Macromolecules with a Non-Ewald Scheme for Electrostatic Interactions.

artículo científico publicado en 2013

Molecular modeling of vasopressin receptor andin silicoscreening of V1b receptor antagonists ⬇️

artículo científico publicado el 17 de mayo de 2013

Multiple target screening method for robust and accurate in silico ligand screening

artículo científico publicado en 2005

New progress in crystallization technology of membrane protein and introduction of pharamaceutical innovation value chain

artículo científico publicado en 2008

Noise reduction method for molecular interaction energy: application to in silico drug screening and in silico target protein screening.

artículo científico publicado en 2006

Prediction of Passive Membrane Permeability by Semi-Empirical Method Considering Viscous and Inertial Resistances and Different Rates of Conformational Change and Diffusion

artículo científico publicado en 2019

Prediction of human cDNA from its homologous mouse full-length cDNA and human shotgun database.

artículo científico publicado en 1999

Prediction of ligand‐binding sites of proteins by molecular docking calculation for a random ligand library ⬇️

artículo científico publicado el 1 de enero de 2011

Prediction of protein-ligand complex structure by docking software guided by other complex structures

scientific article published on 12 July 2007

Protein-ligand binding free energy calculation by the Smooth Reaction Path Generation (SRPG) Method

artículo científico publicado en 2009

Protein-ligand docking guided by ligand pharmacophore-mapping experiment by NMR.

artículo científico publicado en 2011

Quantitative Structure-activity Relationship (QSAR) Models for Docking Score Correction.

artículo científico publicado en 2016

Rapid identification of protein-protein interfaces for the construction of a complex model based on multiple unassigned signals by using time-sharing NMR measurements

artículo científico publicado en 2011

Selection of in silico drug screening results for G-protein-coupled receptors by using universal active probes

artículo científico publicado en 2011

Similarities among receptor pockets and among compounds: analysis and application to in silico ligand screening

scientific article published on 01 September 2005

Statistical estimation of the protein-ligand binding free energy based on direct protein-ligand interaction obtained by molecular dynamics simulation

artículo científico publicado en 2012

Stochastic formulation of sampling dynamics in generalized ensemble methods

artículo científico publicado en 2004

Structural insights into the function of a thermostable copper-containing nitrite reductase

artículo científico publicado en 2014

Structure-Based Development of a Protein-Protein Interaction Inhibitor Targeting Tumor Necrosis Factor Receptor-Associated Factor 6.

artículo científico publicado en 2015

Structure-based drug screening and ligand-based drug screening with machine learning.

artículo científico publicado en 2009

Synthesis and biological comparison of enantiomers of mepenzolate bromide, a muscarinic receptor antagonist with bronchodilatory and anti-inflammatory activities.

artículo científico publicado en 2014

The in silico screening and X-ray structure analysis of the inhibitor complex of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase

artículo científico publicado en 2012

Utilization of methyl proton resonances in cross-saturation measurement for determining the interfaces of large protein-protein complexes

scientific article published on 01 March 2006

Variation of free-energy landscape of the p53 C-terminal domain induced by acetylation: Enhanced conformational sampling

scientific article published on 13 October 2016

Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular docking

artículo científico publicado en 2015

Lista de obras de Yoshifumi Fukunishi

A new method for in-silico drug screening and similarity search using molecular dynamics maximum volume overlap (MD-MVO) method

A virtual active compound produced from the negative image of a ligand-binding pocket, and its application to in-silico drug screening

An accurate pharmacophore mapping method by NMR spectroscopy

An efficient in silico screening method based on the protein-compound affinity matrix and its application to the design of a focused library for cytochrome P450 (CYP) ligands

Bongkrekic acid as a selective activator of the peroxisome proliferator-activated receptor γ (PPARγ) isoform

Cannabidiol-2',6'-dimethyl ether as an effective protector of 15-lipoxygenase-mediated low-density lipoprotein oxidation in vitro

Catalytic mechanism of the primary human prostaglandin F2α synthase, aldo-keto reductase 1B1--prostaglandin D2 synthase activity in the absence of NADP(H)

Classification of chemical compounds by protein-compound docking for use in designing a focused library.

Computational Study of Drug Binding Affinity to Influenza A Neuraminidase Using Smooth Reaction Path Generation (SRPG) Method.

Computer-based methods for the mouse full-length cDNA encyclopedia: real-time sequence clustering for construction of a nonredundant cDNA library.

Coupling of protein surface hydrophobicity change to ATP hydrolysis by myosin motor domain

Definition of Drug-Likeness for Compound Affinity ⬇️

Development of Chemical Compound Libraries for In Silico Drug Screening

Finding ligands for G protein-coupled receptors based on the protein-compound affinity matrix

Free Energy Profile of APOBEC3G Protein Calculated by a Molecular Dynamics Simulation

Functional annotation of a full-length mouse cDNA collection

Generalized simulated tempering realized on expanded ensembles of non-Boltzmann weights

Generation of a flexible loop structural ensemble and its application to induced-fit structural changes following ligand binding

Identification of Mepenzolate Derivatives With Long-Acting Bronchodilatory Activity.

Improved estimation of protein-ligand binding free energy by using the ligand-entropy and mobility of water molecules

In silico fragment screening by replica generation (FSRG) method for fragment-based drug design

In-silico drug screening method based on the protein-compound affinity matrix using the factor selection technique

LigandBox: A database for 3D structures of chemical compounds.

Miscellaneous Topics in Computer-Aided Drug Design: Synthetic Accessibility and GPU Computing, and Other Topics

Modelling of third cytoplasmic loop of bovine rhodopsin by multicanonical molecular dynamics

Molecular Dynamics Simulations Accelerated by GPU for Biological Macromolecules with a Non-Ewald Scheme for Electrostatic Interactions.

Molecular modeling of vasopressin receptor andin silicoscreening of V1b receptor antagonists ⬇️

Multiple target screening method for robust and accurate in silico ligand screening

New progress in crystallization technology of membrane protein and introduction of pharamaceutical innovation value chain

Noise reduction method for molecular interaction energy: application to in silico drug screening and in silico target protein screening.

Prediction of Passive Membrane Permeability by Semi-Empirical Method Considering Viscous and Inertial Resistances and Different Rates of Conformational Change and Diffusion

Prediction of human cDNA from its homologous mouse full-length cDNA and human shotgun database.

Prediction of ligand‐binding sites of proteins by molecular docking calculation for a random ligand library ⬇️

Prediction of protein-ligand complex structure by docking software guided by other complex structures

Protein-ligand binding free energy calculation by the Smooth Reaction Path Generation (SRPG) Method

Protein-ligand docking guided by ligand pharmacophore-mapping experiment by NMR.

Quantitative Structure-activity Relationship (QSAR) Models for Docking Score Correction.

Rapid identification of protein-protein interfaces for the construction of a complex model based on multiple unassigned signals by using time-sharing NMR measurements

Selection of in silico drug screening results for G-protein-coupled receptors by using universal active probes

Similarities among receptor pockets and among compounds: analysis and application to in silico ligand screening

Statistical estimation of the protein-ligand binding free energy based on direct protein-ligand interaction obtained by molecular dynamics simulation

Stochastic formulation of sampling dynamics in generalized ensemble methods

Structural insights into the function of a thermostable copper-containing nitrite reductase

Structure-Based Development of a Protein-Protein Interaction Inhibitor Targeting Tumor Necrosis Factor Receptor-Associated Factor 6.

Structure-based drug screening and ligand-based drug screening with machine learning.

Synthesis and biological comparison of enantiomers of mepenzolate bromide, a muscarinic receptor antagonist with bronchodilatory and anti-inflammatory activities.

The in silico screening and X-ray structure analysis of the inhibitor complex of Plasmodium falciparum orotidine 5'-monophosphate decarboxylase

Utilization of methyl proton resonances in cross-saturation measurement for determining the interfaces of large protein-protein complexes

Variation of free-energy landscape of the p53 C-terminal domain induced by acetylation: Enhanced conformational sampling

Virtual-system-coupled adaptive umbrella sampling to compute free-energy landscape for flexible molecular docking