Kimito Funatsu

50 papers B 1Journal 45Unranked 4

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