Kimito Funatsu

Publication Activity (10 Years)

Years Active: 1988-2021
Publications (10 Years): 16

Top Topics

Ensemble Learning

Chemical Compounds

Nonlinear Regression

Top Venues

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Comput. Chem. Eng.

Publications

Hiroshi Nakano, Tomoyuki Miyao, Swarit Jasial, Kimito Funatsu
Sparse Topological Pharmacophore Graphs for Interpretable Scaffold Hopping. J. Chem. Inf. Model. 61 (7) (2021)
Akinori Sato, Tomoyuki Miyao, Swarit Jasial, Kimito Funatsu
Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations. J. Comput. Aided Mol. Des. 35 (2) (2021)
Hiroshi Nakano, Tomoyuki Miyao, Kimito Funatsu
Exploring Topological Pharmacophore Graphs for Scaffold Hopping. J. Chem. Inf. Model. 60 (4) (2020)
Chia-Hsiu Chen, Kenichi Tanaka, Masaaki Kotera, Kimito Funatsu
Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applications. J. Cheminformatics 12 (1) (2020)
Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath
Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling. J. Chem. Inf. Model. 59 (3) (2019)
Tomoyuki Miyao, Swarit Jasial, Jürgen Bajorath, Kimito Funatsu
Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships. J. Comput. Aided Mol. Des. 33 (8) (2019)
Shunsuke Tamura, Tomoyuki Miyao, Kimito Funatsu
Development of R-Group Fingerprints Based on the Local Landscape from an Attachment Point of a Molecular Structure. J. Chem. Inf. Model. 59 (6) (2019)
Kohei Amano, Tsubasa Matsumoto, Kenichi Tanaka, Kimito Funatsu, Masaaki Kotera
Metabolic disassembler for understanding and predicting the biosynthetic units of natural products. BMC Bioinform. 20 (1) (2019)
Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath
Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction. J. Chem. Inf. Model. 59 (3) (2019)
Tomoyuki Miyao, Kimito Funatsu
Iterative Screening Methods for Identification of Chemical Compounds with Specific Values of Various Properties. J. Chem. Inf. Model. 59 (6) (2019)
Shojiro Shibayama, Hiromasa Kaneko, Kimito Funatsu
Formulation of the excess absorption in infrared spectra by numerical decomposition for effective process monitoring. Comput. Chem. Eng. 113 (2018)
Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath
Exploring differential evolution for inverse QSAR analysis. F1000Research 6 (2017)
Matheus S. Escobar, Hiromasa Kaneko, Kimito Funatsu
On Generative Topographic Mapping and Graph Theory combined approach for unsupervised non-linear data visualization and fault identification. Comput. Chem. Eng. 98 (2017)
Tomoyuki Miyao, Hiromasa Kaneko, Kimito Funatsu
to x). J. Chem. Inf. Model. 56 (2) (2016)
Tomoyuki Miyao, Hiromasa Kaneko, Kimito Funatsu
Ring system-based chemical graph generation for de novo molecular design. J. Comput. Aided Mol. Des. 30 (5) (2016)
Shunichi Takeda, Hiromasa Kaneko, Kimito Funatsu
Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules. J. Chem. Inf. Model. 56 (10) (2016)
Hiromasa Kaneko, Kimito Funatsu
Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses. J. Chem. Inf. Model. 54 (9) (2014)
Hiromasa Kaneko, Kimito Funatsu
Automatic Database Monitoring for Process Control Systems. IEA/AIE (1) (2014)
Hiromasa Kaneko, Kimito Funatsu
Adaptive Soft Sensor Model Using Online Support Vector Regression with the Time Variable and Discussion on Appropriate Parameter Settings. KES (2013)
Hiromasa Kaneko, Kimito Funatsu
Adaptive soft sensor model using online support vector regression with time variable and discussion of appropriate hyperparameter settings and window size. Comput. Chem. Eng. 58 (2013)
Hiromasa Kaneko, Masamoto Arakawa, Kimito Funatsu
Erratum for "Development of a New Regression Analysis Method Using Independent Component Analysis". J. Chem. Inf. Model. 53 (11) (2013)
Hiromasa Kaneko, Kimito Funatsu
Criterion for Evaluating the Predictive Ability of Nonlinear Regression Models without Cross-Validation. J. Chem. Inf. Model. 53 (9) (2013)
Hiromasa Kaneko, Masamoto Arakawa, Kimito Funatsu
Novel soft sensor method for detecting completion of transition in industrial polymer processes. Comput. Chem. Eng. 35 (6) (2011)
Hiromasa Kaneko, Kimito Funatsu
Improvement and Estimation of Prediction Accuracy of Soft Sensor Models Based on Time Difference. IEA/AIE (1) (2011)
Hiromasa Kaneko, Masamoto Arakawa, Kimito Funatsu
A novel soft sensor method detecting completion of transition for industrial polymer processes. ICONS (2009)
Hiromasa Kaneko, Masamoto Arakawa, Kimito Funatsu
Development of a New Regression Analysis Method Using Independent Component Analysis. J. Chem. Inf. Model. 48 (3) (2008)
Kimito Funatsu
A Novel Approach to Retrosynthetic Analysis Utilizing Knowledge Bases Derived from Reaction Databases. KES (1) (2005)
Kiyoshi Hasegawa, Masamoto Arakawa, Kimito Funatsu
Simultaneous determination of bioactive conformations and alignment rules by multi-way PLS modeling. Comput. Biol. Chem. 27 (3) (2003)
Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu
Novel Alignment Method of Small Molecules Using the Hopfield Neural Network. J. Chem. Inf. Comput. Sci. 43 (5) (2003)
Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu
Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D-QSAR. J. Chem. Inf. Comput. Sci. 43 (5) (2003)
Kiyoshi Hasegawa, Shigeo Matsuoka, Masamoto Arakawa, Kimito Funatsu
Multi-way PLS modeling of structure-activity data by incorporating electrostatic and lipophilic potentials on molecular surface. Comput. Biol. Chem. 27 (3) (2003)
Kiyoshi Hasegawa, Shigeo Matsuoka, Masamoto Arakawa, Kimito Funatsu
New Molecular Surface-based 3D-QSAR Method using Kohonen Neural Network and 3-way PLS. Comput. Chem. 26 (6) (2002)
Hiroko Satoh, Hiroyuki Koshino, Kimito Funatsu, Tadashi Nakata
Representation of Molecular Configurations by CAST Coding Method. J. Chem. Inf. Comput. Sci. 41 (5) (2001)
Hiroko Satoh, Hiroyuki Koshino, Kimito Funatsu, Tadashi Nakata
Novel Canonical Coding Method for Representation of Three-Dimensional Structures. J. Chem. Inf. Comput. Sci. 40 (3) (2000)
Kiyoshi Hasegawa, Toshiro Kimura, Kimito Funatsu
GA Strategy for Variable Selection in QSAR Studies: Application of GA-Based Region Selection to a 3D-QSAR Study of Acetylcholinesterase Inhibitors. J. Chem. Inf. Comput. Sci. 39 (1) (1999)
Koji Satoh, Kimito Funatsu
A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases. J. Chem. Inf. Comput. Sci. 39 (2) (1999)
Hiroko Satoh, Sachiko Itono, Kimito Funatsu, Keiko Takano, Tadashi Nakata
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. J. Chem. Inf. Comput. Sci. 39 (4) (1999)
Hiroko Satoh, Oliver Sacher, Tadashi Nakata, Lingran Chen, Johann Gasteiger, Kimito Funatsu
Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites1. J. Chem. Inf. Comput. Sci. 38 (2) (1998)
Toshiro Kimura, Kiyoshi Hasegawa, Kimito Funatsu
GA Strategy for Variable Selection in QSAR Studies: GA-Based Region Selection for CoMFA Modeling. J. Chem. Inf. Comput. Sci. 38 (2) (1998)
Hiroshi Yoshida, Kimito Funatsu
Optimization of the Inner Relation Function of QPLS Using Genetic Algorithm. J. Chem. Inf. Comput. Sci. 37 (6) (1997)
Kiyoshi Hasegawa, Yoshikatsu Miyashita, Kimito Funatsu
GA Strategy for Variable Selection in QSAR Studies: GA-Based PLS Analysis of Calcium Channel Antagonists. J. Chem. Inf. Comput. Sci. 37 (2) (1997)
Kimito Funatsu, Shin-ichi Sasaki
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. J. Chem. Inf. Comput. Sci. 36 (2) (1996)
Hiroko Satoh, Kimito Funatsu
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. J. Chem. Inf. Comput. Sci. 36 (2) (1996)
Kiyoshi Hasegawa, Toshiro Kimura, Yoshikatsu Miyashita, Kimito Funatsu
Nonlinear Partial Least Squares Modeling of Phenyl Alkylamines with the Monoamine Oxidase Inhibitory Activities. J. Chem. Inf. Comput. Sci. 36 (5) (1996)
Toshiro Kimura, Yoshikatsu Miyashita, Kimito Funatsu, Shin-ichi Sasaki
Quantitative Structure-Activity Relationships of the Synthetic Substrates for Elastase Enzyme Using Nonlinear Partial Least Squares Regression. J. Chem. Inf. Comput. Sci. 36 (2) (1996)
Hiroko Satoh, Kimito Funatsu
SOPHIA, a Knowledge Base-Guided Reaction Prediction System - Utilization of a Knowledge Base Derived from a Reaction Database. J. Chem. Inf. Comput. Sci. 35 (1) (1995)
Kimito Funatsu, Binod P. Acharya, Shin-ichi Sasaki
Application of a digital 1H-NMR spectrum to the survival test of substructures and the assignment test. J. Chem. Inf. Comput. Sci. 34 (4) (1994)
Kimito Funatsu, Minoru Nishizaki, Shin-ichi Sasaki
Introduction of NOE data to an automated structure elucidation system, CHEMICS. Three-dimensional structure elucidation using the distance geometry method. J. Chem. Inf. Comput. Sci. 34 (4) (1994)
Kimito Funatsu, Yutaka Susuta, Shin-ichi Sasaki
Introduction of two-dimensional NMR spectral information to an automated structure elucidation system, CHEMICS. Utilization of 2D-INADEQUATE information. J. Chem. Inf. Comput. Sci. 29 (1) (1989)
Kimito Funatsu, Nobuyoshi Miyabayashi, Shin-ichi Sasaki
Further development of structure generation in the automated structure elucidation system CHEMICS. J. Chem. Inf. Comput. Sci. 28 (1) (1988)