Kimito Funatsu
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Japanese chemoinformatics professor
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Chemistry
Kimito Funatsu's Degrees
- PhD Chemoinformatics Kyoto University
- Masters Chemistry Kyoto University
- Bachelors Chemistry Kyoto University
Why Is Kimito Funatsu Influential?
(Suggest an Edit or Addition)According to Wikipedia, is a Japanese chemist specializing in chemoinformatics and data-driven chemistry, a Professor Emeritus at University of Tokyo, and the research director of the Data Science Center at Nara Institute of Science and Technology.
Kimito Funatsu's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- MassBank: a public repository for sharing mass spectral data for life sciences. (2010) (1608)
- Rethinking drug design in the artificial intelligence era (2019) (282)
- GA Strategy for Variable Selection in QSAR Studies: GA-Based PLS Analysis of Calcium Channel Antagonists (1997) (201)
- Development of a new soft sensor method using independent component analysis and partial least squares (2009) (128)
- Genetic algorithm‐based wavelength selection method for spectral calibration (2011) (125)
- Adaptive soft sensor based on online support vector regression and Bayesian ensemble learning for various states in chemical plants (2014) (96)
- Maintenance-free soft sensor models with time difference of process variables (2011) (84)
- Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x) (2016) (77)
- Further development of structure generation in the automated structure elucidation system CHEMICS (1988) (77)
- SOPHIA, a Knowledge Base-Guided Reaction Prediction System - Utilization of a Knowledge Base Derived from a Reaction Database (1995) (77)
- GA Strategy for Variable Selection in QSAR Studies: Application of GA-Based Region Selection to a 3D-QSAR Study of Acetylcholinesterase Inhibitors (1999) (69)
- Feature selection by genetic algorithms for mass spectral classifiers (2001) (69)
- Recent Advances in the Automated Structure Elucidation System, CHEMICS. Utilization of Two-Dimensional NMR Spectral Information and Development of Peripheral Functions for Examination of Candidates (1994) (65)
- Classification of the Degradation of Soft Sensor Models and Discussion on Adaptive Models (2013) (65)
- GA Strategy for Variable Selection in QSAR Studies: Enhancement of Comparative Molecular Binding Energy Analysis by GA‐Based PLS Method (1999) (64)
- Application of Online Support Vector Regression for Soft Sensors (2014) (61)
- A soft sensor method based on values predicted from multiple intervals of time difference for improvement and estimation of prediction accuracy (2011) (60)
- Applicability domains and accuracy of prediction of soft sensor models (2011) (59)
- Knowledge-Oriented Applications in Data Mining (2011) (59)
- A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases (1999) (57)
- Development of Soft Sensor Models Based on Time Difference of Process Variables with Accounting for Nonlinear Relationship (2011) (51)
- Development of a New Regression Analysis Method Using Independent Component Analysis (2008) (49)
- Fast optimization of hyperparameters for support vector regression models with highly predictive ability (2015) (48)
- GA Strategy for Variable Selection in QSAR Studies: GA-Based Region Selection for CoMFA Modeling (1998) (48)
- Ensemble locally weighted partial least squares as a just‐in‐time modeling method (2016) (47)
- Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses (2014) (44)
- New Fundamental Technologies in Data Mining (2011) (44)
- Novel soft sensor method for detecting completion of transition in industrial polymer processes (2011) (43)
- Partial Least Squares Modeling and Genetic Algorithm Optimization in Quantitative Structure-Activity Relationships (2000) (42)
- A new process variable and dynamics selection method based on a genetic algorithm‐based wavelength selection method (2012) (41)
- Adaptive soft sensor model using online support vector regression with time variable and discussion of appropriate hyperparameter settings and window size (2013) (39)
- Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites1 (1998) (38)
- Computer-assisted organic synthesis design and reaction prediction system, “AIPHOS” (1988) (38)
- GA strategy for variable selection in QSAR studies: GAPLS and D-optimal designs for predictive QSAR model (1998) (37)
- Database monitoring index for adaptive soft sensors and the application to industrial process (2014) (36)
- The Recent Trend in QSAR Modeling - Variable Selection and 3D-QSAR Methods (2007) (34)
- Exhaustive Structure Generation for Inverse‐QSPR/QSAR (2010) (34)
- Non-linear modeling and chemical interpretation with aid of support vector machine and regression. (2010) (34)
- Varying resonance demands in substituent effects. Acetolysis of neophyl p-bromobenzenesulfonates (1987) (33)
- Rational choice of bioactive conformations through use of conformation analysis and 3-way partial least squares modeling (2000) (31)
- New Molecular Surface-based 3D-QSAR Method using Kohonen Neural Network and 3-way PLS (2002) (31)
- Further Development of a Reaction Generator in the SOPHIA System for Organic Reaction Prediction. Knowledge-Guided Addition of Suitable Atoms and/or Atomic Groups to Product Skeleton (1996) (30)
- Plasma and Hepatic Concentrations of Chemicals after Virtual Oral Administrations Extrapolated Using Rat Plasma Data and Simple Physiologically Based Pharmacokinetic Models. (2018) (29)
- Computer-assisted structure/taste studies on sulfamates by pattern recognition methods (1986) (29)
- Introduction of two-dimensional NMR spectral information to an automated structure elucidation system, CHEMICS. Utilization of 2D-INADEQUATE information (1989) (29)
- Moving Window and Just-in-Time Soft Sensor Model Based on Time Differences Considering a Small Number of Measurements (2015) (29)
- 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 (2020) (24)
- Systematic generation of chemical structures for rational drug design based on QSAR models. (2011) (24)
- Nonlinear regression method with variable region selection and application to soft sensors (2013) (24)
- QSAR study of anti-HIV HEPT analogues based on multi-objective genetic programming and counter-propagation neural network (2006) (23)
- Solvent Effects on the Solvolysis of Neophyl Tosylates (1992) (23)
- Multivariate Statistical Process Control Method Including Soft Sensors for Both Early and Accurate Fault Detection (2014) (23)
- Chemography of Natural Product Space (2015) (22)
- Substituent Effects. XVI. Acetolysis of 2-Phenylethyl Tosylates (1987) (22)
- Development of a New De Novo Design Algorithm for Exploring Chemical Space (2014) (20)
- Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules (2016) (20)
- Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applications (2020) (19)
- Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches (2010) (19)
- 3D-QSAR study of insecticidal neonicotinoid compounds based on 3-way partial least squares model (1999) (19)
- Quantitative Structure-Activity Relationships of the Synthetic Substrates for Elastase Enzyme Using Nonlinear Partial Least Squares Regression (1996) (19)
- Nonlinear Partial Least Squares Modeling of Phenyl Alkylamines with the Monoamine Oxidase Inhibitory Activities (1996) (19)
- Automatic recognition of reaction site in organic chemical reactions (1988) (18)
- Ring‐System‐Based Exhaustive Structure Generation for Inverse‐QSPR/QSAR (2014) (18)
- Chemoinformatics - An Important Scientific Discipline (2006) (18)
- Applicability domain of soft sensor models based on one‐class support vector machine (2013) (18)
- Novel Canonical Coding Method for Representation of Three-Dimensional Structures (2000) (17)
- 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. (2003) (17)
- Physiologically Based Pharmacokinetic Models Predicting Renal and Hepatic Concentrations of Industrial Chemicals after Virtual Oral Doses in Rats. (2020) (17)
- Combined generative topographic mapping and graph theory unsupervised approach for nonlinear fault identification (2015) (16)
- Application of infrared data analysis based on symbolic logic in automated structure elucidation by chemics (1989) (16)
- Optimization of the Inner Relation Function of QPLS Using Genetic Algorithm (1997) (16)
- Criterion for Evaluating the Predictive Ability of Nonlinear Regression Models without Cross-Validation (2013) (16)
- Estimation of predictive accuracy of soft sensor models based on data density (2013) (16)
- Random Forest Approach to QSPR Study of Fluorescence Properties Combining Quantum Chemical Descriptors and Solvent Conditions (2018) (16)
- Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D-QSAR (2003) (15)
- Substituent effect on the acetolysis of 2-phenylethyl tosylate (1983) (15)
- Selective Use of Adaptive Soft Sensors Based on Process State (2014) (15)
- A Novel Method for Characterization of Three-Dimensional Reaction Fields Based on Electrostatic and Steric Interactions toward the Goal of Quantitative Analysis and Understanding of Organic Reactions (1999) (14)
- Flour concentration prediction using GAPLS and GAWLS focused on data sampling issues and applicability domain (2014) (14)
- Ring system-based chemical graph generation for de novo molecular design (2016) (14)
- Smoothing-Combined Soft Sensors for Noise Reduction and Improvement of Predictive Ability (2015) (14)
- Discussion on Time Difference Models and Intervals of Time Difference for Application of Soft Sensors (2013) (14)
- Tailored scoring function of Trypsin–benzamidine complex using COMBINE descriptors and support vector regression (2008) (14)
- Multi-way PLS modeling of structure-activity data by incorporating electrostatic and lipophilic potentials on molecular surface (2003) (14)
- 2D and 3D QSAR studies of the receptor binding affinity of progestins (2010) (14)
- Simultaneous determination of bioactive conformations and alignment rules by multi-way PLS modeling (2003) (13)
- Visualization of Molecular Selectivity and Structure Generation for Selective Dopamine Inhibitors (2010) (13)
- Evolution of PLS for Modeling SAR and omics Data (2012) (13)
- Automatic modelling of reaction systems using genetic algorithms and its application to chemical vapour deposition processes: advanced utilizations of simulators for chemical systems (2004) (12)
- Adaptive database management based on the database monitoring index for long-term use of adaptive soft sensors (2015) (12)
- Application of data mining to quantitative structure-activity relationship using rough set theory (2009) (12)
- Physical and statistical model for predicting a transmembrane pressure jump for a membrane bioreactor (2013) (11)
- Development of genetic algorithm-based wavelength regional selection technique (2006) (11)
- Representation of Molecular Configurations by CAST Coding Method (2001) (11)
- Advanced PLS Techniques in Chemometrics and Their Applications to Molecular Design (2011) (11)
- Visualization of Models Predicting Transmembrane Pressure Jump for Membrane Bioreactor (2012) (11)
- Prediction of Polyethylene Density by Near-Infrared Spectroscopy Combined with Neural Network Analysis (2003) (11)
- Improvement of iterative optimization technology (for process analytical technology calibration-free/minimum approach) with dimensionality reduction and wavelength selection of spectra (2015) (11)
- Detection of nonlinearity in soil property prediction models based on near-infrared spectroscopy (2017) (10)
- Development of Material Design Program Based on Chemometrics (2000) (10)
- New description of protein-ligand interactions using a spherical self-organizing map. (2012) (10)
- Introduction of NOE data to an automated structure elucidation system, CHEMICS. Three-dimensional structure elucidation using the distance geometry method (1994) (10)
- Development of high predictive soft sensor method and the application to industrial polymer processes (2012) (10)
- On Generative Topographic Mapping and Graph Theory combined approach for unsupervised non-linear data visualization and fault identification (2017) (10)
- De novo Drug Design – Ye olde Scoring Problem Revisited (2017) (9)
- Soft Sensor Modeling for Identifying Significant Process Variables with Time Delays (2020) (9)
- In Silico Prediction of Input Parameters for Simplified Physiologically Based Pharmacokinetic Models for Estimating Plasma, Liver, and Kidney Exposures in Rats after Oral Doses of 246 Disparate Chemicals. (2021) (9)
- Advanced PLS Techniques in Chemoinformatics Studies. (2010) (9)
- Novel Computational Approaches in QSAR and Molecular Design Based on GA, Multi-Way PLS and NN (2005) (9)
- Adaptive model and model selection for long-term transmembrane pressure prediction in membrane bioreactors (2015) (9)
- Automated structure elucidation system — CHEMICS (1986) (9)
- Prediction Models for Soil Properties Using VIS-NIR Spectroscopy (2009) (8)
- Applicability Domains and Consistent Structure Generation (2017) (8)
- Preparation of comprehensive data from huge data sets for predictive soft sensors (2016) (8)
- A chemometric approach to prediction of transmembrane pressure in membrane bioreactors (2013) (8)
- Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction (2018) (8)
- Novel Alignment Method of Small Molecules Using the Hopfield Neural Network (2003) (8)
- Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space (2017) (8)
- Development of a Program for Construction of a Starting Material Library for AIPHOS (1998) (7)
- Classification of drug tablets using hyperspectral imaging and wavelength selection with a GAWLS method modified for classification. (2015) (7)
- Prediction of ProteinProtein Interaction Pocket Using L‐Shaped PLS Approach and Its Visualizations by Generative Topographic Mapping (2014) (7)
- Partial constrained least squares (PCLS) and application in soft sensor (2018) (7)
- Data density-based fault detection and diagnosis with nonlinearities between variables and multimodal data distributions (2015) (7)
- Nonlinear CoMFA using QPLS as a Novel 3D-QSAR Approach (1997) (7)
- Exploring Topological Pharmacophore Graphs for Scaffold Hopping (2020) (6)
- Strategy of Structure Generation within Applicability Domains with One-Class Support Vector Machine (2015) (6)
- Development of a New Index to Monitor Database for Soft Sensors (2013) (6)
- A novel soft sensor method detecting completion of transition for industrial polymer processes (2009) (6)
- Molecular centrality for synthetic design of convergent reactions (2008) (6)
- Exploring differential evolution for inverse QSAR analysis. (2017) (6)
- Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling (2018) (6)
- Process Control and Soft Sensors (2018) (6)
- Development of Drug-likeness Model and Its Visualization (2008) (6)
- Core Electron Binding Energy (CEBE) as Descriptors in Quantitative Structure - Activity Relationship (QSAR) Analysis of Cytotoxicities of a Series of Simple Phenols (2007) (5)
- Ranking-Oriented Quantitative Structure–Activity Relationship Modeling Combined with Assay-Wise Data Integration (2021) (5)
- Random Forest Model with Combined Features: A Practical Approach to Predict Liquid‐crystalline Property (2018) (5)
- Strategic parameter search method based on prediction errors and data density for efficient product design (2013) (5)
- Application of the automated structure elucidation system (CHEMICS) to the chemistry of natural products (1989) (5)
- Ligand‐based Activity Cliff Prediction Models with Applicability Domain (2020) (5)
- Interpretation of Ligand-Based Activity Cliff Prediction Models Using the Matched Molecular Pair Kernel (2021) (5)
- Automatic perception of reactivity characteristics of molecular structures directed to the planning of organic synthesis (1988) (5)
- Application of Rough Set Theory to High Throughput Screening Data for Rational Selection of Lead Compounds (2008) (5)
- Development of R-Group Fingerprints Based on the Local Landscape from an Attachment Point of a Molecular Structure (2019) (5)
- Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations (2021) (5)
- Classification and Prediction of Reagents' Roles by FRAU System with Self-Organizing Neural Network Model (2000) (5)
- Automatic Determination Method Based on Cross-Validation for Optimal Intervals of Time Difference (2013) (5)
- Development of a model selection method based on the reliability of a soft sensor model (2012) (4)
- Inverse QSAR Study Using Evolutionary Algorithm (2009) (4)
- A New Method for Mapping the Molecular Surface of a Protein Structure Using a Spherical Self‐Organizing Map (2012) (4)
- An Updated In Silico Prediction Method for Volumes of Systemic Circulation of 323 Disparate Chemicals for Use in Physiologically Based Pharmacokinetic Models to Estimate Plasma and Tissue Concentrations after Oral Doses in Rats. (2021) (4)
- Practical Models for Predicting the Emission Peak Wavelengths of Inorganic Phosphors Based on Stoichiometric Information (2017) (4)
- Development of the computer software (2005) (4)
- Improvement in the structure generation of the automated structure elucidation system for organic compounds, CHEMICS. (1993) (4)
- Automatic Database Monitoring for Process Control Systems (2014) (4)
- Prediction of permeability across intestinal cell monolayers for 219 disparate chemicals using in vitro experimental coefficients in a pH gradient system and in silico analyses by trivariate linear regressions and machine learning. (2021) (4)
- Iterative optimization technology combined with wavelength selection based on excess absorption for a process analytical technology calibration–minimum approach (2016) (4)
- Data Mining of Chemogenomics Data Using Bi‐Modal PLS Methods and Chemical Interpretation for Molecular Design (2014) (4)
- Consideration of Soft Sensor Methods Based on Time Difference and Discussion on Intervals of Time Difference (2012) (4)
- Application of the mol2vec Technology to Large‐size Data Visualization and Analysis (2020) (4)
- BIMODAL PARTIAL LEAST‐SQUARES APPROACH AND ITS APPLICATION TO CHEMOGENOMICS STUDIES FOR MOLECULAR DESIGN (2013) (4)
- Adaptive Soft Sensor Model Using Online Support Vector Regression with the Time Variable and Discussion on Appropriate Parameter Settings (2013) (4)
- Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships (2019) (4)
- Construction of a Statistical Evaluation Model Based on Molecular Centrality to Find Retrosynthetically Important Bonds in Organic Compounds (2008) (3)
- Application of novel molecular alignment method using Hopfield Neural Network to 3D-QSAR (2002) (3)
- Development of a New Feed-Forward Control Method Based on Soft Sensors and Inverse Analysis (2015) (3)
- Identification of Bioactive Scaffolds Based on QSAR Models (2018) (3)
- Application of a digital 1H-NMR spectrum to the survival test of substructures and the assignment test (1994) (3)
- Improvement and estimation of prediction accuracy of soft sensor models based on time difference (2011) (3)
- Development of an Adaptive Experimental Design Method Based on Probability of Achieving a Target Range through Parallel Experiments (2016) (3)
- Application of orthogonal L-shaped PLS to chemogenomic data and its chemical interpretation from predictive and orthogonal latent variables (2014) (3)
- A Novel Calibration-Minimum Method for Prediction of Mole Fraction in Non-Ideal Mixture (2017) (3)
- Data Mining of Chemogenomics Data Using Activity Landscape and Partial Least Squares (2015) (3)
- Practical Use of Savitzky-Golay Filtering-Based Ensemble Online SVR (2016) (3)
- Investigation of Preprocessing and Validation Methodologies for PAT: Case Study of the Granulation and Coating Steps for the Manufacturing of Ethenzamide Tablets (2021) (3)
- Computer-Assisted Structure Elucidation for Organic Compound (1993) (3)
- Governing Factors for Carbon Nanotube Dispersion in Organic Solvents Estimated by Machine Learning (2022) (3)
- Analysis of Quality in Fruit by NIR Spectrum (2011) (3)
- Prediction of Reaction Yield for Buchwald‐Hartwig Cross‐coupling Reactions Using Deep Learning (2021) (3)
- Exploring differential evolution for inverse QSAR analysis (2017) (3)
- Iterative Screening Methods for Identification of Chemical Compounds with Specific Values of Various Properties (2019) (3)
- CONSTRUCTION OF HIGH PREDICTIVE FOULING MODELS USING STATISTICAL METHODS (2009) (3)
- Construction of Long-Term Transmembrane Pressure Estimation Model for a Membrane Bioreactor (2012) (3)
- Structure Modification toward Applicability Domain of a QSAR/QSPR Model Considering Activity/Property (2017) (3)
- Introduction of Two-Dimensional NMR Spectral Information to an Automated Structure Elucidation System, CHEMICS. Utilization of 2D-INADEQUATE Information. (1989) (2)
- Novel alignment method of small molecules using Hopfield Neural Network (2001) (2)
- L-shaped PLS analysis of multiple inhibitory activities of adrenergic alpha receptors using ligand and protein matrices (2014) (2)
- Development of a Simulation System for Membrane Modular Design (2005) (2)
- Developing Novel Descriptors to Predict Physical Properties of Inorganic Compounds from Compositional Formula (2018) (2)
- Industrial Case Study: Identification of Important Substructures and Exploration of Monomers for the Rapid Design of Novel Network Polymers with Distributed Representation (2021) (2)
- An Automatic Modeling System of the Calculation Process of a CVD Film Deposition Simulator (2010) (2)
- Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D‐QSAR. (2003) (2)
- Improvement of the Structure Generator DAECS with Respect to Structural Diversity (2020) (2)
- Development of An Adaptive Soft Sensor Method Considering Prediction Confidence of Models (2012) (2)
- Atom Coloring for Chemical Interpretation and De Novo Design for Molecular Design (2011) (2)
- Model for predicting transmembrane pressure jump for various membrane bioreactors (2015) (2)
- Sparse Topological Pharmacophore Graphs for Interpretable Scaffold Hopping (2021) (2)
- Novel Electrotopological Atomic Descriptors for the Prediction of Xenobiotic Cytochrome P450 Reactions (2019) (2)
- Statistical Approach to Constructing Predictive Models for Thermal Resistance Based on Operating Conditions (2012) (2)
- Novel Alignment Method of Small Molecules Using the Hopfield Neural Network. (2003) (2)
- Development of system for selecting optimal zeolite–solvent combination for liquid chromatography: I. Constructing a database of solute sorption amounts (2012) (2)
- Metabolic disassembler for understanding and predicting the biosynthetic units of natural products (2019) (2)
- Design of Alkanol Amine Structure for CO2 Absorption Method (2009) (1)
- Development of a Strategic Parameter Search Method forEfficient Product Design (2013) (1)
- Exploring differential evolution for inverse QSAR analysis [version 2; peer review: 3 approved] (2021) (1)
- Selective Use of Adaptive Models Considering the Prediction Efficiencies (2018) (1)
- Development of a Model Predicting Transmembrane Pressurein Membrane Bioreactors (2011) (1)
- Corrigendum to “A chemometric approach to prediction of transmembrane pressure in membrane bioreactors” [Chemom. Intell. Lab. Syst.] 126 (2013) 30–37 (2014) (1)
- Estimation of Predictive Accuracy of Soft Sensor Models Based on One-Class Support Vector Machine (2012) (1)
- Materials Informatics Approach to Predictive Models for Elastic Modulus of Polypropylene Composites Reinforced by Fillers and Additives (2021) (1)
- Computer-Assisted Structure Elucidation for Organic Compounds (1993) (1)
- Formulation of the excess absorption in infrared spectra by numerical decomposition for effective process monitoring (2018) (1)
- Development of the Total System ToMoCo for Molecular Design (2006) (1)
- Generative topographic mapping of binding pocket of β2 receptor and three‐way partial least squares modeling of inhibitory activities (2014) (1)
- Improvement of Process State Recognition Performance by Noise Reduction with Smoothing Methods (2017) (1)
- Ensemble Machine Learning and Applicability Domain Estimation for Fluorescence Properties and its Application to Structural Design (2019) (1)
- Data Mining of Structure-Activity Data Through Genetic Algorithm and Counter Propagation Neural Network (2002) (1)
- Fast calculation of π-electron charge densities in organic molecules: Non-condensed compounds (1995) (1)
- A chemi-informatics study to infer experimental yield of SNAr reactions by using parameters obtained from molecular orbital calculations (2004) (1)
- [Ring-system-based Chemical Structure Enumeration for de Novo Design]. (2016) (1)
- Development of the Proposal Function for Retrosyntheses Utilizing Transform. (1997) (1)
- Total System of Molecular Design (1988) (1)
- Powerful Integrative Tool Combining Structure Generator and Chemical Space Visualization (2012) (1)
- Novel Method Proposing Chemical Structures with Desirable Profile of Activities Based on Chemical and Protein Spaces (2017) (1)
- Construction of Statistical Models for Predicting the Presence of Azeotropy at Any Pressure in Separation Processes (2012) (1)
- Simulation System for Structure Optimization of Hydrogen Separation Membrane Module (2007) (1)
- Development of The New Regression Analysis Method Using Independent Component Analysis and Genetic Algorithm (2006) (1)
- Development of Soft Sensor Methods Based on Wavelength Region Selection Methods (2012) (1)
- Applicability domains of a minimal-calibration model for effective online monitoring of pure components’ concentrations in the pharmaceutical continuous manufacturing processes (2018) (1)
- Development of new 3D-QSAR method by Kohonen network and 3wayPLS analysis. (2000) (1)
- Soft Sensors: Chemoinformatic Model for Efficient Control and Operation in Chemical Plants (2016) (1)
- GA Strategy for Variable Selection in QSAR Studies: Application of GA‐Based Region Selection to a 3D‐QSAR Study of Acetylcholinesterase Inhibitors. (1999) (1)
- An automatic system using mobile-agent software to model the calculation process of a chemical vapor deposition film deposition simulator. (2011) (1)
- Advanced PLS Technique Focusing on Visualization and Chemical Interpretation - SOMPLS Analysis of Serine Protease Inhibitors - (2010) (1)
- 新しいモデリング・ツールとしてのKohonenネットワーク(ヘッドライン:化学と情報科学の交差点-ニューラルネットワーク) (2003) (0)
- Development of New Soft Sensor Methods for Selecting Process Variables with Consideration of Process Dynamics (2012) (0)
- Application of orthogonal L-shaped PLS to chemogenomics data and its chemical interpretation from predictive and orthogonal regression coefficients (2014) (0)
- Proposition of a New Fault Detection Method Using Independent Component Analysis and Support Vector Machine for Developing of High Predictive Soft Sensor (2009) (0)
- Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features (2022) (0)
- Development of inverse soft sensor-based feed forward control. (2013) (0)
- "How can we trust QSPR models?": Ideas on building interpretable machine learning methods (2018) (0)
- Editorial: Chemoinformatics in Japan (2014) (0)
- Prediction Model of Transmembrane Pressure Jump for Membrane Bioreactor Using Physical and Statistical Approaches (2012) (0)
- Introduction of Clay Roof Tile Recycling System to Evaluate Environmental Impact Reduction Effect (2011) (0)
- Development of Multi-Dimensional Data-Modeling Software (2004) (0)
- Corrigendum to “Nonlinear Regression Method with Variable Region Selection and Application to Soft Sensors” [Chemom. Intell. Lab. Syst. 121 (2013) 26–32] (2014) (0)
- Development of Predictive Models and Reverse Analysis Method for Polymer Design (2009) (0)
- A data-driven scheme to search for alternative composite materials (2022) (0)
- Multivariate Analysis of Side Effects of Drug Molecules Based on Knowledge of Protein Bindings and ProteinProtein Interactions (2014) (0)
- Development of Evaluation Model for Strategic Sites in Synthetic Route Design System AIPHOS (2008) (0)
- Metabolic disassembler for understanding and predicting the biosynthetic units of natural products (2019) (0)
- Herman Skolnik Award Symposium 2015 Honoring Jürgen Bajorath (2015) (0)
- Application of a side-reaction evaluation system for synthetic routes designed by AIPHOS (2001) (0)
- Development of System for Selecting Optimal Combination of Zeolite and Solvent for Simulated Moving Bed Processes (2011) (0)
- Reaction Classification Study Using Reaction Similarity (ReacSim) Vector for Recognition of Similarities in Chemical Reactions (2001) (0)
- Process-informatics and Development of Polymer Alloy (2022) (0)
- A Novel Calibration-Minimum Method for Prediction of Mole Fraction in Non-Ideal Mixture (2016) (0)
- Governing Factors for Carbon Nanotube Dispersion in Organic Solvents Estimated by Machine Learning (Adv. Mater. Interfaces 7/2022) (2022) (0)
- Role of knowledge base derived from reaction database in organic synthesis design system ‐AIPHOS‐ (2008) (0)
- Development of a method for discovering orphan GPCR ligands by using chemoinformatics (2009) (0)
- CARBON-13 NMR STUDIES ON REACTION MECHANISMS (VII) : INCORPORATION OF TOSYLATE ION IN THE ACETOLYSIS OF ARALKYL TOSYLATES (1981) (0)
- Chemical Knowledge for Predicting Biosynthetic Pathways of Secondary Metabolites (1999) (0)
- Development of the Structure Optimization Program for a Membrane module (2003) (0)
- Solubility Prediction Using Neural Network and Chemical Explanation of Deep Learning Model (2018) (0)
- Structure Optimization of Gas Separation Membrane Module (2007) (0)
- Improvement of Prediction Accuracy in Just-In-Time Modelling Using Distance-based Database Update (2015) (0)
- Investigation of Preprocessing and Validation Methodologies for PAT: Case Study of the Granulation and Coating Steps for the Manufacturing of Ethenzamide Tablets (2021) (0)
- Random Forest Approach to QSPR Study of Fluorescence Properties Combining Quantum Chemical Descriptors and Solvent Conditions (2018) (0)
- Analyzing compound activity records and promiscuity (2019) (0)
- Automatic Reaction Modeling in Chemical Vapor Depositions Using Multiple Process Simulators (2003) (0)
- Noise reduction of operating data using savitzky-golay filters for predictive soft sensors (2015) (0)
- Correction for “Discussion on Time Difference Models and Intervals of Time Difference for Application of Soft Sensors” (2013) (0)
- LEAVING GROUP EFFECTS ON THE ACETOLYSIS OF NEOPHYL ARENESULFONATES (1983) (0)
- Nonlinear Partial Least Squares Modeling of Phenyl Alkylamines with the Monoamine Oxidase Inhibitory Activities. (1997) (0)
- DEUTERIUM ISOTOPE EFFECTS ON SOLVOLYSES OF ARALKYL SYSTEMS : ACETOLYSES OF p-METHOXY AND UNSUBSTITUTED 1-PHENYL-2-PROPYL TOSYLATES (1981) (0)
- Dry Etching Damage and Alloy Composition Analysis of GaN-Based Semiconductors Using Electron Energy-Loss Spectroscopy (2021) (0)
- The 4 th French-Japanese Workshop on Computational Methods in Chemistry (2012) (0)
- Data Visualization & Clustering: Generative Topographic Mapping Similarity Assessment Allied to Graph Theory Clustering (2016) (0)
- Design Optimization of Photoelectrode Reactor for Hydrogen Production by Combining CFD Simulation and Statistical Methods (2011) (0)
- Screening and Validation of Odorants against Influenza A Virus Using Interpretable Regression Models. (2022) (0)
- QSPR study on prediction of the liquid crystalline behavior using ensemble methods and structural fragments (2017) (0)
- For Review Only Novel Approach to Predict the Azeotropy at any Pressure Using Classification by Subgroups (2011) (0)
- Development of Nonlinear Soft Sensor Methods Considering Process Dynamics (2013) (0)
- Development of drug-likeness model using generative topographic mapping (2007) (0)
- Correction to "Plasma and Hepatic Concentrations of Chemicals after Virtual Oral Administrations Extrapolated Using Rat Plasma Data and Simple Physiologically Based Pharmacokinetic Models". (2019) (0)
- Physical and Statistical Model of Transmembrane Pressure Jump and Visualization of the Model (2013) (0)
- Erratum to “In memoriam of Professor Shin-ichi Sasaki” [Chemometrics and Intelligent Laboratory Systems 51 (2000) 1] (2000) (0)
- Erratum for "Development of a New Regression Analysis Method Using Independent Component Analysis" (2013) (0)
- Development and evaluation of automatic modeling for reaction systems using genetic algorithms (2001) (0)
- Correction to "An Updated In Silico Prediction Method for Volumes of Systemic Circulation of 323 Disparate Chemicals for Use in Physiologically Based Pharmacokinetic Models to Estimate Plasma and Tissue Concentrations after Oral Doses in Rats". (2022) (0)
- Development of a Prediction Model for Mutagenicity - Validation of Ames Test Data (2012) (0)
- WITHDRAWN: Corrigendum to “Application of data mining to quantitative structure–activity relationship using rough set theory” [Chemom. Intell. Lab. Syst. 99/1 (2009) 66–70] (2014) (0)
- Get data to talk its mind (2011) (0)
- Integration and utilization of risk information of chemical substances (2015) (0)
- Search Pathways for Secondary Metabolites Based on Genome Analysis and Chemical Knowledge on Metabolism (1998) (0)
- Analyzing compound activity records and promiscuity degrees (2020) (0)
- A Novel Approach to Retrosynthetic Analysis Utilizing Knowledge Bases Derived from Reaction Databases (2005) (0)
- Our age has come (2019) (0)
- A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases. (1999) (0)
- Development of a New Regression Method Considering Predictability and Molecular Design of Amine Compounds for CO2 Separation and Recovery (2013) (0)
- THE SUBSTITUENT EFFECT ON SOLVOLYSES OF 2-ARYL-1-METHYLETHYL TOSYLATES (1989) (0)
- Rethinking drug design in the artificial intelligence era (2019) (0)
- Prediction of Mutagenicity of Organic Molecules by Ensemble Learning (2011) (0)
- Corrigendum to “Strategic Parameter Search Method Based on Prediction Errors and Data Density for Efficient Product Design” [Chemom. Intell. Lab. Syst. 127 (2013) 70–79] (2014) (0)
- Prediction of Membrane Resistance inNewly Constructed Membrane Bioreactor (2016) (0)
- Soft-Sensor Modeling for Semi-Batch Chemical Process Using Limited Number of Sampling (2019) (0)
- Improvement of Prediction Errors Based on Standardized Infrared Spectra for a Calibration-free Approach (2021) (0)
- Analysis of a transmembrane pressure (TMP) jump prediction model for preventing TMP jumps (2015) (0)
- DEUTERIUM ISOTOPE EFFECTS ON SOLVOLYSES OF ARALKYL SYSTEMS (II) : SOLVENT DEPENDENCE OF α-DEUTERIUM ISOTOPE EFFECTS IN THE SOLVOLYSIS OF 2-ADAMANTYL TOSYLATE (1982) (0)
- Erratum: Development of high predictive soft sensor method and the application to industrial polymer processes [Asia-Pac. J. Chem. Eng. 7, S39-S47 (2012)] (2013) (0)
- Proposal of New Catalysts Using Chemoinformatics Method (2006) (0)
- Development of Soil Properties Nonlinear Prediction Model with Variable Region Selection and Applicability Domain (2016) (0)
- Development of a Pharmacophore Modeling Method and its Application to Phosphodiesterase-4 Inhibitors (2010) (0)
- An Autonomous and Intelligent System Using Mobile-Agent Software to Model the Calculation Processes of Film Deposition Simulators (2007) (0)
- QSRR application to two-dimensional gas chromatography (2013) (0)
- Data-driven chemistry for materials and process design (2017) (0)
- LEAVING GROUP EFFECTS ON THE MENSCHUTKIN AND ACETOLYSIS REACTIONS OF 2-PHENYLETHYL ARENESULFONATES (1981) (0)
- Application of the GA-PLS method for Aromatic nucleophilic substitution reaction on Quinolone derivatives using result of molcular orbital calculation for transition states (2001) (0)
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