Lista de obras -

A New Method for Mapping the Molecular Surface of a Protein Structure Using a Spherical Self-Organizing Map.

artículo científico publicado en 2012

A Novel Calibration-Minimum Method for Prediction of Mole Fraction in Non-Ideal Mixture

artículo científico publicado en 2016

Advanced PLS Techniques in Chemoinformatics Studies

scientific article published on 06 April 2010

An Automatic System Using Mobile-Agent Software to Model the Calculation Process of a Chemical Vapor Deposition Film Deposition Simulator

artículo científico publicado el 1 de septiembre de 2011

Applicability Domains and Consistent Structure Generation

artículo científico publicado en 2016

Applicability domain based on ensemble learning in classification and regression analyses

artículo científico publicado en 2014

Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D-QSAR ⬇️

artículo científico publicado el 1 de septiembre de 2003

Application of the mol2vec Technology to Large-size Data Visualization and Analysis

artículo científico publicado en 2020

Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules

artículo científico publicado en 2016

Chemography of natural product space

artículo científico publicado en 2015

Classification of drug tablets using hyperspectral imaging and wavelength selection with a GAWLS method modified for classification

artículo científico publicado en 2015

Correction to "Plasma and Hepatic Concentrations of Chemicals after Virtual Oral Administrations Extrapolated Using Rat Plasma Data and Simple Physiologically Based Pharmacokinetic Models"

scientific article published on 22 March 2019

Criterion for Evaluating the Predictive Ability of Nonlinear Regression Models without Cross-Validation ⬇️

artículo científico publicado el 11 de septiembre de 2013

Data Mining of Chemogenomics Data Using Bi-Modal PLS Methods and Chemical Interpretation for Molecular Design

artículo científico publicado en 2014

De novo Drug Design - Ye olde Scoring Problem Revisited

artículo científico publicado en 2017

Determination and prediction of permeability across intestinal epithelial cell monolayer of a diverse range of industrial chemicals/drugs for estimation of oral absorption as a putative marker of hepatotoxicity

scientific article published on 14 January 2020

Development of R-Group Fingerprints Based on the Local Landscape from an Attachment Point of a Molecular Structure

article

Development of a New De Novo Design Algorithm for Exploring Chemical Space

artículo científico publicado en 2014

Development of a new regression analysis method using independent component analysis

artículo científico publicado en 2008

Discrimination of poly(vinyl chloride) samples with different plasticizers and prediction of plasticizer contents in poly(vinyl chloride) using near-infrared spectroscopy and neural-network analysis

artículo científico publicado en 2003

Editorial: Chemoinformatics in Japan

artículo científico publicado en 2014

Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships

artículo científico publicado en 2019

Evolution of PLS for Modeling SAR and omics Data

artículo científico publicado en 2012

Exhaustive Structure Generation for Inverse-QSPR/QSAR.

artículo científico publicado en 2010

Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling

Exploring Topological Pharmacophore Graphs for Scaffold Hopping

artículo científico publicado en 2020

Exploring differential evolution for inverse QSAR analysis

artículo científico publicado en 2017

Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space

artículo científico publicado en 2017

Identification of Bioactive Scaffolds Based on QSAR Models

artículo científico publicado en 2017

Improvement of the Structure Generator DAECS with Respect to Structural Diversity

artículo científico publicado en 2020

Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x).

artículo científico publicado en 2016

Iterative Screening Methods for Identification of Chemical Compounds with Specific Values of Various Properties

scientific article published on 06 May 2019

Ligand-based Activity Cliff Prediction Models with Applicability Domain

artículo científico publicado en 2020

MassBank: a public repository for sharing mass spectral data for life sciences

artículo científico publicado en 2010

Metabolic disassembler for understanding and predicting the biosynthetic units of natural products

scientific article published on 23 December 2019

Multi-way PLS modeling of structure-activity data by incorporating electrostatic and lipophilic potentials on molecular surface

artículo científico publicado en 2003

Multivariate Analysis of Side Effects of Drug Molecules Based on Knowledge of Protein Bindings and ProteinProtein Interactions

artículo científico publicado en 2014

New description of protein-ligand interactions using a spherical self-organizing map.

artículo científico publicado en 2012

New molecular surface-based 3D-QSAR method using Kohonen neural network and 3-way PLS.

artículo científico publicado en 2002

Non-linear modeling and chemical interpretation with aid of support vector machine and regression

artículo científico publicado en 2010

Novel Alignment Method of Small Molecules Using the Hopfield Neural Network ⬇️

artículo científico publicado el 1 de septiembre de 2003

Novel Electrotopological Atomic Descriptors for the Prediction of Xenobiotic Cytochrome P450 Reactions

scientific article published on 12 June 2019

Novel Method Proposing Chemical Structures with Desirable Profile of Activities Based on Chemical and Protein Spaces

artículo científico publicado en 2017

Physiologically Based Pharmacokinetic Models Predicting Renal and Hepatic Concentrations of Industrial Chemicals after Virtual Oral Doses in Rats

scientific article published on 05 June 2020

Plasma and Hepatic Concentrations of Chemicals after Virtual Oral Administrations Extrapolated Using Rat Plasma Data and Simple Physiologically Based Pharmacokinetic Models

artículo científico publicado en 2018

Prediction of ProteinProtein Interaction Pocket Using L-Shaped PLS Approach and Its Visualizations by Generative Topographic Mapping

artículo científico publicado en 2013

Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches.

artículo científico publicado en 2010

Random Forest Approach to QSPR Study of Fluorescence Properties Combining Quantum Chemical Descriptors and Solvent Conditions

scientific article published on 01 March 2018

Random Forest Model with Combined Features: A Practical Approach to Predict Liquid-crystalline Property

artículo científico publicado en 2018

Rethinking drug design in the artificial intelligence era

scientific article published on 04 December 2019

Ring system-based chemical graph generation for de novo molecular design

artículo científico publicado en 2016

Ring-System-Based Exhaustive Structure Generation for Inverse-QSPR/QSAR.

artículo científico publicado en 2014

Ring-system-based Chemical Structure Enumeration for de Novo Design

artículo científico publicado en 2016

Simultaneous determination of bioactive conformations and alignment rules by multi-way PLS modeling

artículo científico publicado en 2003

Soft Sensors: Chemoinformatic Model for Efficient Control and Operation in Chemical Plants

artículo científico publicado en 2016

Structure Modification toward Applicability Domain of a QSAR/QSPR Model Considering Activity/Property

artículo científico publicado en 2017

Systematic generation of chemical structures for rational drug design based on QSAR models

artículo científico publicado en 2011

Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction

Visualization of Molecular Selectivity and Structure Generation for Selective Dopamine Inhibitors

artículo científico publicado en 2010

Lista de obras de

A New Method for Mapping the Molecular Surface of a Protein Structure Using a Spherical Self-Organizing Map.

A Novel Calibration-Minimum Method for Prediction of Mole Fraction in Non-Ideal Mixture

Advanced PLS Techniques in Chemoinformatics Studies

An Automatic System Using Mobile-Agent Software to Model the Calculation Process of a Chemical Vapor Deposition Film Deposition Simulator

Applicability Domains and Consistent Structure Generation

Applicability domain based on ensemble learning in classification and regression analyses

Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D-QSAR ⬇️

Application of the mol2vec Technology to Large-size Data Visualization and Analysis

Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules

Chemography of natural product space

Classification of drug tablets using hyperspectral imaging and wavelength selection with a GAWLS method modified for classification

Correction to "Plasma and Hepatic Concentrations of Chemicals after Virtual Oral Administrations Extrapolated Using Rat Plasma Data and Simple Physiologically Based Pharmacokinetic Models"

Criterion for Evaluating the Predictive Ability of Nonlinear Regression Models without Cross-Validation ⬇️

Data Mining of Chemogenomics Data Using Bi-Modal PLS Methods and Chemical Interpretation for Molecular Design

De novo Drug Design - Ye olde Scoring Problem Revisited

Determination and prediction of permeability across intestinal epithelial cell monolayer of a diverse range of industrial chemicals/drugs for estimation of oral absorption as a putative marker of hepatotoxicity

Development of R-Group Fingerprints Based on the Local Landscape from an Attachment Point of a Molecular Structure

Development of a New De Novo Design Algorithm for Exploring Chemical Space

Development of a new regression analysis method using independent component analysis

Discrimination of poly(vinyl chloride) samples with different plasticizers and prediction of plasticizer contents in poly(vinyl chloride) using near-infrared spectroscopy and neural-network analysis

Editorial: Chemoinformatics in Japan

Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships

Evolution of PLS for Modeling SAR and omics Data

Exhaustive Structure Generation for Inverse-QSPR/QSAR.

Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling

Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling

Exploring Topological Pharmacophore Graphs for Scaffold Hopping

Exploring differential evolution for inverse QSAR analysis

Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space

Identification of Bioactive Scaffolds Based on QSAR Models

Improvement of the Structure Generator DAECS with Respect to Structural Diversity

Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x).

Iterative Screening Methods for Identification of Chemical Compounds with Specific Values of Various Properties

Ligand-based Activity Cliff Prediction Models with Applicability Domain

MassBank: a public repository for sharing mass spectral data for life sciences

Metabolic disassembler for understanding and predicting the biosynthetic units of natural products

Multi-way PLS modeling of structure-activity data by incorporating electrostatic and lipophilic potentials on molecular surface

Multivariate Analysis of Side Effects of Drug Molecules Based on Knowledge of Protein Bindings and ProteinProtein Interactions

New description of protein-ligand interactions using a spherical self-organizing map.

New molecular surface-based 3D-QSAR method using Kohonen neural network and 3-way PLS.

Non-linear modeling and chemical interpretation with aid of support vector machine and regression

Novel Alignment Method of Small Molecules Using the Hopfield Neural Network ⬇️

Novel Electrotopological Atomic Descriptors for the Prediction of Xenobiotic Cytochrome P450 Reactions

Novel Method Proposing Chemical Structures with Desirable Profile of Activities Based on Chemical and Protein Spaces

Physiologically Based Pharmacokinetic Models Predicting Renal and Hepatic Concentrations of Industrial Chemicals after Virtual Oral Doses in Rats

Plasma and Hepatic Concentrations of Chemicals after Virtual Oral Administrations Extrapolated Using Rat Plasma Data and Simple Physiologically Based Pharmacokinetic Models

Prediction of ProteinProtein Interaction Pocket Using L-Shaped PLS Approach and Its Visualizations by Generative Topographic Mapping

Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches.

Random Forest Approach to QSPR Study of Fluorescence Properties Combining Quantum Chemical Descriptors and Solvent Conditions

Random Forest Model with Combined Features: A Practical Approach to Predict Liquid-crystalline Property

Rethinking drug design in the artificial intelligence era

Ring system-based chemical graph generation for de novo molecular design

Ring-System-Based Exhaustive Structure Generation for Inverse-QSPR/QSAR.

Ring-system-based Chemical Structure Enumeration for de Novo Design

Simultaneous determination of bioactive conformations and alignment rules by multi-way PLS modeling

Soft Sensors: Chemoinformatic Model for Efficient Control and Operation in Chemical Plants

Structure Modification toward Applicability Domain of a QSAR/QSPR Model Considering Activity/Property

Systematic generation of chemical structures for rational drug design based on QSAR models

Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction

Visualization of Molecular Selectivity and Structure Generation for Selective Dopamine Inhibitors