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List of works by Kimito Funatsu

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

scientific article

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

scientific article

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

scientific article published on September 1, 2011

Applicability Domains and Consistent Structure Generation

scientific article published on 25 May 2016

Applicability domain based on ensemble learning in classification and regression analyses

scientific article published on 20 August 2014

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

scientific article published on September 1, 2003

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

scientific article published on 24 February 2020

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

scientific article

Chemography of natural product space

scientific article published on 26 February 2015

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

scientific article published on 17 June 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 ⬇️

scientific article published on September 11, 2013

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

scientific article

De novo Drug Design - Ye olde Scoring Problem Revisited

scientific article published in January 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

scientific article published on 2 October 2014

Development of a new regression analysis method using independent component analysis

scientific article published on 6 March 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

scientific article

Editorial: Chemoinformatics in Japan

scientific article published in December 2014

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

scientific article published on 21 August 2019

Evolution of PLS for Modeling SAR and omics Data

scientific article

Exhaustive Structure Generation for Inverse-QSPR/QSAR.

scientific article published in January 2010

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

scientific article published on 30 March 2020

Exploring differential evolution for inverse QSAR analysis

scientific article published on 31 July 2017

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

scientific article published on 21 April 2017

Identification of Bioactive Scaffolds Based on QSAR Models

scientific article published on 14 November 2017

Improvement of the Structure Generator DAECS with Respect to Structural Diversity

scientific article published on 25 November 2020

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

scientific article published on 28 January 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

scientific article published on 23 August 2020

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

scientific article (publication date: 7 July 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

scientific article

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

scientific article published on 26 August 2014

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

scientific article

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

scientific article published in November 2002

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

scientific article published on March 2010

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

scientific article published on September 1, 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

scientific article published on 30 August 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

scientific article published on 18 December 2018

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

scientific article published on 6 November 2013

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

scientific article

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

scientific article published on 07 December 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

scientific article published on 14 June 2016

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

scientific article published on 26 November 2014

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

scientific article

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

scientific article published in July 2003

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

scientific article published on 27 May 2016

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

scientific article published on 16 August 2017

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

scientific article

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

scientific article published on 12 November 2010

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