Further development of structure generation in the automated structure elucidation system CHEMICS. - Kimito Funatsu; Nobuyoshi Miyabayashi; Shin-ichi Sasaki (J. Chem. Inf. Comput. Sci., 1988)

Introduction of two-dimensional NMR spectral information to an automated structure elucidation system, CHEMICS. Utilization of 2D-INADEQUATE information. - Kimito Funatsu; Yutaka Susuta; Shin-ichi Sasaki (J. Chem. Inf. Comput. Sci., 1989)

Application of a digital 1H-NMR spectrum to the survival test of substructures and the assignment test. - Kimito Funatsu; Binod P. Acharya; Shin-ichi Sasaki (J. Chem. Inf. Comput. Sci., 1994)

Introduction of NOE data to an automated structure elucidation system, CHEMICS. Three-dimensional structure elucidation using the distance geometry method. - Kimito Funatsu; Minoru Nishizaki; Shin-ichi Sasaki (J. Chem. Inf. Comput. Sci., 1994)

SOPHIA, a Knowledge Base-Guided Reaction Prediction System - Utilization of a Knowledge Base Derived from a Reaction Database. - Hiroko Satoh; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 1995)

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. - Kimito Funatsu; Shin-ichi Sasaki (J. Chem. Inf. Comput. Sci., 1996)

Nonlinear Partial Least Squares Modeling of Phenyl Alkylamines with the Monoamine Oxidase Inhibitory Activities. - Kiyoshi Hasegawa; Toshiro Kimura; Yoshikatsu Miyashita; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 1996)

Quantitative Structure-Activity Relationships of the Synthetic Substrates for Elastase Enzyme Using Nonlinear Partial Least Squares Regression. - Toshiro Kimura; Yoshikatsu Miyashita; Kimito Funatsu; Shin-ichi Sasaki (J. Chem. Inf. Comput. Sci., 1996)

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. - Hiroko Satoh; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 1996)

GA Strategy for Variable Selection in QSAR Studies: GA-Based PLS Analysis of Calcium Channel Antagonists. - Kiyoshi Hasegawa; Yoshikatsu Miyashita; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 1997)

Optimization of the Inner Relation Function of QPLS Using Genetic Algorithm. - Hiroshi Yoshida; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 1997)

GA Strategy for Variable Selection in QSAR Studies: GA-Based Region Selection for CoMFA Modeling. - Toshiro Kimura; Kiyoshi Hasegawa; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 1998)

Classification of Organic Reactions: Similarity of Reactions Based on Changes in the Electronic Features of Oxygen Atoms at the Reaction Sites1. - Hiroko Satoh; Oliver Sacher; Tadashi Nakata; Lingran Chen; Johann Gasteiger; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 1998)

GA Strategy for Variable Selection in QSAR Studies: Application of GA-Based Region Selection to a 3D-QSAR Study of Acetylcholinesterase Inhibitors. - Kiyoshi Hasegawa; Toshiro Kimura; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 1999)

A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases. - Koji Satoh; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 1999)

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. - Hiroko Satoh; Sachiko Itono; Kimito Funatsu; Keiko Takano; Tadashi Nakata (J. Chem. Inf. Comput. Sci., 1999)

Novel Canonical Coding Method for Representation of Three-Dimensional Structures. - Hiroko Satoh; Hiroyuki Koshino; Kimito Funatsu; Tadashi Nakata (J. Chem. Inf. Comput. Sci., 2000)

Representation of Molecular Configurations by CAST Coding Method. - Hiroko Satoh; Hiroyuki Koshino; Kimito Funatsu; Tadashi Nakata (J. Chem. Inf. Comput. Sci., 2001)

New Molecular Surface-based 3D-QSAR Method using Kohonen Neural Network and 3-way PLS. - Kiyoshi Hasegawa; Shigeo Matsuoka; Masamoto Arakawa; Kimito Funatsu (Comput. Chem., 2002)

Simultaneous determination of bioactive conformations and alignment rules by multi-way PLS modeling. - Kiyoshi Hasegawa; Masamoto Arakawa; Kimito Funatsu (Comput. Biol. Chem., 2003)

Multi-way PLS modeling of structure-activity data by incorporating electrostatic and lipophilic potentials on molecular surface. - Kiyoshi Hasegawa; Shigeo Matsuoka; Masamoto Arakawa; Kimito Funatsu (Comput. Biol. Chem., 2003)

Novel Alignment Method of Small Molecules Using the Hopfield Neural Network. - Masamoto Arakawa; Kiyoshi Hasegawa; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 2003)

Application of the Novel Molecular Alignment Method Using the Hopfield Neural Network to 3D-QSAR. - Masamoto Arakawa; Kiyoshi Hasegawa; Kimito Funatsu (J. Chem. Inf. Comput. Sci., 2003)

A Novel Approach to Retrosynthetic Analysis Utilizing Knowledge Bases Derived from Reaction Databases. - Kimito Funatsu (KES (1), 2005)

Development of a New Regression Analysis Method Using Independent Component Analysis. - Hiromasa Kaneko; Masamoto Arakawa; Kimito Funatsu (J. Chem. Inf. Model., 2008)

A novel soft sensor method detecting completion of transition for industrial polymer processes. - Hiromasa Kaneko; Masamoto Arakawa; Kimito Funatsu (ICONS, 2009)

Improvement and Estimation of Prediction Accuracy of Soft Sensor Models Based on Time Difference. - Hiromasa Kaneko; Kimito Funatsu (IEA/AIE (1), 2011)

Adaptive Soft Sensor Model Using Online Support Vector Regression with the Time Variable and Discussion on Appropriate Parameter Settings. - Hiromasa Kaneko; Kimito Funatsu (KES, 2013)

Adaptive soft sensor model using online support vector regression with time variable and discussion of appropriate hyperparameter settings and window size. - Hiromasa Kaneko; Kimito Funatsu (Comput. Chem. Eng., 2013)

Erratum for "Development of a New Regression Analysis Method Using Independent Component Analysis". - Hiromasa Kaneko; Masamoto Arakawa; Kimito Funatsu (J. Chem. Inf. Model., 2013)

Criterion for Evaluating the Predictive Ability of Nonlinear Regression Models without Cross-Validation. - Hiromasa Kaneko; Kimito Funatsu (J. Chem. Inf. Model., 2013)

Automatic Database Monitoring for Process Control Systems. - Hiromasa Kaneko; Kimito Funatsu (IEA/AIE (1), 2014)

Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses. - Hiromasa Kaneko; Kimito Funatsu (J. Chem. Inf. Model., 2014)

Ring system-based chemical graph generation for de novo molecular design. - Tomoyuki Miyao; Hiromasa Kaneko; Kimito Funatsu (J. Comput. Aided Mol. Des., 2016)

Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x). - Tomoyuki Miyao; Hiromasa Kaneko; Kimito Funatsu (J. Chem. Inf. Model., 2016)

Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules. - Shunichi Takeda; Hiromasa Kaneko; Kimito Funatsu (J. Chem. Inf. Model., 2016)

On Generative Topographic Mapping and Graph Theory combined approach for unsupervised non-linear data visualization and fault identification. - Matheus S. Escobar; Hiromasa Kaneko; Kimito Funatsu (Comput. Chem. Eng., 2017)

Exploring differential evolution for inverse QSAR analysis. - Tomoyuki Miyao; Kimito Funatsu; Jürgen Bajorath (F1000Research, 2017)

Formulation of the excess absorption in infrared spectra by numerical decomposition for effective process monitoring. - Shojiro Shibayama; Hiromasa Kaneko; Kimito Funatsu (Comput. Chem. Eng., 2018)

Metabolic disassembler for understanding and predicting the biosynthetic units of natural products. - Kohei Amano; Tsubasa Matsumoto; Kenichi Tanaka; Kimito Funatsu; Masaaki Kotera (BMC Bioinform., 2019)

Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships. - Tomoyuki Miyao; Swarit Jasial; Jürgen Bajorath; Kimito Funatsu (J. Comput. Aided Mol. Des., 2019)

Iterative Screening Methods for Identification of Chemical Compounds with Specific Values of Various Properties. - Tomoyuki Miyao; Kimito Funatsu (J. Chem. Inf. Model., 2019)

Exploring Alternative Strategies for the Identification of Potent Compounds Using Support Vector Machine and Regression Modeling. - Tomoyuki Miyao; Kimito Funatsu; Jürgen Bajorath (J. Chem. Inf. Model., 2019)

Three-Dimensional Activity Landscape Models of Different Design and Their Application to Compound Mapping and Potency Prediction. - Tomoyuki Miyao; Kimito Funatsu; Jürgen Bajorath (J. Chem. Inf. Model., 2019)

Development of R-Group Fingerprints Based on the Local Landscape from an Attachment Point of a Molecular Structure. - Shunsuke Tamura; Tomoyuki Miyao; Kimito Funatsu (J. Chem. Inf. Model., 2019)

Comparison and improvement of the predictability and interpretability with ensemble learning models in QSPR applications. - Chia-Hsiu Chen; Kenichi Tanaka; Masaaki Kotera; Kimito Funatsu (J. Cheminformatics, 2020)

Exploring Topological Pharmacophore Graphs for Scaffold Hopping. - Hiroshi Nakano; Tomoyuki Miyao; Kimito Funatsu (J. Chem. Inf. Model., 2020)

Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations. - Akinori Sato; Tomoyuki Miyao; Swarit Jasial; Kimito Funatsu (J. Comput. Aided Mol. Des., 2021)

Sparse Topological Pharmacophore Graphs for Interpretable Scaffold Hopping. - Hiroshi Nakano; Tomoyuki Miyao; Swarit Jasial; Kimito Funatsu (J. Chem. Inf. Model., 2021)