発表論文

2000年以降の発表論文(査読付き)です。

2017年

  • I. Maeda, K. Hasegawa, H. Kaneko, K. Funatsu, Novel Method Proposing Chemical Structures with Desirable Profile of Activities Based on Chemical and Protein Spaces, Molecular Informatics, 2017
  • S. Ochi, T. Miyao, K. Funatsu, Structure Modification Toward Applicability Domain of a QSAR/QSPR Model Considering Activity/Property, Molecular Informatics, 36, 1700076
  • L. Yan, S. Escobar, H. Kaneko, K. Funatsu, Detection of Nonlinearity in Soil Property Prediction Models Based on Near-infrared Spectroscopy, Chemometrics and Intelligent Laboratory Systems, accepted, 2017

2016年

  • S. Escobar, H. Kaneko, K. Funatsu, On Generative Topographic Mappign and Graph Theory combined approach for unsupervised non-linear data visualization and fault identification, Computers and Chemical Engineering, 98, 113-127, 2016.
  • S. Escobar, H. Kaneko, K. Funatsu, Data Visualization & Clustering: Generative Topographic Mapping Similarity Assessment Allied to Graph Theory Clustering, Frontiers in Molecular Design and Chemical Information Science, Chapter 10, 175-210, 2016.
  • S. Takeda, H. Kaneko, K. Funatsu, Chemical-space-based de novo design method to generate drug-like molecules, Journal of Chemical Information and Modeling, 56 (10), 1885-1893, 2016.
  • S. Shibayama, H. Kaneko, K. Funatsu, Iterative Optimization Technology Combined with Wavelength Selection Based on Excess Absorption for a Process Analytical Technology Calibration-Minimum Approach, Chemometrics and Intelligent Laboratory Systems, 156, 137-147, 2016.
  • T. Miyao, H. Kaneko, K. Funatsu, Ring System-based Chemical Graph Generation for de novo Molecular Design, Journal of Computer-Aided Molecular Design, 30, 425-446, 2016.
  • 小俣 真吾, 金子 弘昌, 船津 公人, 新設されたMembrane Bioreactorにおける膜抵抗予測手法の開発, Journal of Computer Chemistry, Japan, 15(2), 23-31, 2016.
  • S. Shibayama, H. Kaneko, K. Funatsu, A Novel Calibration-Minimum Method for Prediction of Mole Fraction in Non-Ideal Mixture, AAPS PharmSciTech, 1-10, 2016.
  • A. Nakao, H. Kaneko, K. Funatsu, Development of an Adaptive Experimental Design Method Based on Probability of Achieving a Target Range through Parallel Experiments, Industrial & Engineering Chemistry Research, 55(19), 5726-5735.
  • H. Kaneko, K. Funatsu, Applicability Domains and Consistent Structure Generation, Molecular Informatics, 36(1-2), 2016.
  • H. Kaneko, K. Funatsu, Preparation of Comprehensive Data from Huge Data Sets for Predictive Soft Sensors, Chemometrics and Intelligent Laboratory Systems, 153, 75-81, 2016.
  • T. Miyao, H. Kaneko, K. Funatsu, Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x), Journal of Chemical Information and Modeling, 56(2), 286-299, 2016.
  • H. Kaneko, K. Funatsu, Ensemble Locally-weighted Partial Least Squares as a Just-in-time Modelling Method, AIChE Journal, 62(3), 717-725, 2016.

2015年

  • H. Kaneko, K. Funatsu, Smoothing-combined Soft Sensors for Noise Reduction and Improvement of Predictive Ability, Industrial & Engineering Chemistry Research, 54(50), 12630-12638, 2015.
  • N. Kawashita, H. Yamasaki, T. Miyao, K. Kawai, Y. Sakae, T. Ishikawa, K. Mori, S. Nakamura, H. Kaneko, A Mini-review on Chemoinformatics Approaches for Drug Discovery, Journal of Computer Aided Chemistry, 16(1), 15-29, 2015.
  • H. Kaneko, K. Muteki, K. Funatsu, Improvement of Iterative Optimization Technology (for Process Analytical Technology Calibration-Free/ Minimum Approach) with Dimensionality Reduction and Wavelength Selection of Spectra, Chemometrics and Intelligent Laboratory Systems, 147, 176-184, 2015.
  • H. Kaneko, K. Funatsu, Data Density-Based Fault Detection and Diagnosis with Nonlinearities between Variables and Multimodal Data Distributions, Chemometrics and Intelligent Laboratory Systems, 147, 58-65, 2015.
  • 田中 健一, 金子 弘昌, 船津 公人, データベース更新によるJust-In-Timeモデル の予測精度の改善, Journal of Computer Aided Chemistry, 16(1), 1-14, 2015.
  • H. Oishi, H. Kaneko, K. Funatsu, Adaptive Model and Model Selection for Long-term Transmembrane Pressure Prediction in Membrane Bioreactors, Journal of Membrane Science, 494, 86-91, 2015.
  • H. Kaneko, K. Funatsu, Classification of Drug Tablets Using Hyperspectral Imaging and Wavelength Selection with a GAWLS Method Modified for Classification, International Journal of Pharmaceutics, 491(1-2), 130-135, 2015.
  • H. Kaneko, K. Funatsu, Adaptive Database Management Based on the Database Monitoring Index for Long-term Use of Adaptive Soft Sensors, Chemometrics and Intelligent Laboratory Systems, 146, 179-185, 2015.
  • H. Kaneko, K. Funatsu, Strategy of Structure Generation within Applicability Domains with One-Class Support Vector Machine, Bulletin of the Chemical Society of Japan, 88, 981-988, 2015.
  • H. Kaneko, K. Funatsu, Moving Window and Just-In-Time Soft Sensor Model Based on Time Differences Considering a Small Number of Measurements, Industrial & Engineering Chemistry Research, 54(2), 700-704, 2015.
  • H. Kaneko, K. Funatsu, Fast Optimization of Hyperparameters for Support Vector Regression Models with Highly Predictive Ability, Chemometrics and Intelligent Laboratory Systems, 142, 64-69, 2015.
  • M. S. Escobar, H. Kaneko, K. Funatsu, Combined Generative Topographic Mapping and Graph Theory Unsupervised Approach for Non-linear Fault Identification, AIChE Journal, 61(5), 1559-1571, 2015.
  • 木村 一平, 金子 弘昌, 船津 公人, ソフトセンサーとその逆解析を利用した新規 フィードフォワード制御手法の開発, 化学工学論文集, 41(1), 29-37. 2015

2014年

  • H. Kaneko, T. Okada, K. Funatsu, Selective Use of Adaptive Soft Sensors Based on Process State, Industrial & Engineering Chemistry Research, 53(41), 15962-15968, 2014.
  • K. Mishima, H. Kaneko, K. Funatsu, Development of a New de Novo Design Algorithm for Exploring Chemical Space, Molecular Informatics, 33(11-12), 779-789, 2014.
  • T. Miyao, H. Kaneko, K. Funatsu, Ring-System-Based Exhaustive Structure Generation for Inverse-QSPR/QSAR, Molecular Informatics, 33(11-12), 764-778, 2014.
  • H. Kaneko, K. Funatsu, Model for Predicting Transmembrane Pressure Jump for Various Membrane Bioreactors, Desalination and Water Treatment, 53(6), 1471-1481, 2014.
  • H. Kaneko, K. Funatsu, Analysis of a Transmembrane Pressure (TMP) Jump Prediction Model for Preventing TMP Jumps, Desalination and Water Treatment, 55(12), 3241-3246, 2014.
  • K. Hasegawa, K. Funatsu, Prediction of Protein-Protein Interaction Pocket Using L-Shaped PLS Approach and Its Visualizations by Generative Topographic Mapping, Molecular Informatics, 65-72, 2014
  • K. Hasegawa, K. Funatsu, L-shaped PLS analysis ofmultiple inhibitory activities of adrenergic alpha receptors using ligand and protein matrices, Chemometrics and Intelligent Laboratory Systems, 130, 166-171, 2014.
  • H. Kaneko, K. Funatsu, Application of Online Support Vector Regression for Soft Sensors, AIChE Journal, 60(2), 600-612, 2014.
  • 菅 間 幸司, 金子 弘昌, 船津 公人, 高精度なNear-Infrared Spectroscopyモデル構築を目指した新規スペクトル解析手法の開発, Journal of Computer Aided Chemistry, 15(1), 1-9, 2014.
  • H. Kaneko, K. Funatsu, Adaptive Soft Sensor Based on Online Support Vector Regression and Bayesian Ensemble Learning for Various States in Chemical Plants, Chemometrics and Intelligent Laboratory Systems, 137, 57-66, 2014.
  • H. Kaneko, K. Funatsu, Database Monitoring Index for Adaptive Soft Sensors and the Application to Industrial Process, AIChE Journal, 60(1), 160-169, 2014.
  • M. S. Escobar, H. Kaneko, K. Funatsu, Flour Concentration Prediction Using GAPLS and GAWLS Focused on Data Sampling Issues and Applicability Domain, Chemometrics and Intelligent Laboratory Systems, 137, 33-46, 2014.
  • Y. Masuda, H. Kaneko, K. Funatsu, Multivariate Statistical Process Control Method Including Soft Sensors for Both Early and Accurate Fault Detection, Industrial & Engineering Chemistry Research, 53(20), 8533-8564, 2014.
  • H. Kaneko, K. Funatsu, Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses, Journal of Chemical Information and Modeling, 54(9), 2469-2482, 2014.

2013年

  • H. Kaneko, K. Funatsu, Criterion for Evaluating the Predictive Ability of Nonlinear Regression Models without Cross-Validation, Journal of Chemical Information and Modeling, 53(9), 2341-2348, 2013.
  • H. Kaneko, K. Funatsu, Estimation of Predictive Accuracy of Soft Sensor Models Based on Data Density, Chemometrics and Intelligent Laboratory Systems, 128(1), 111-117, 2013.
  • H. Kaneko, K. Funatsu, Adaptive Soft Sensor Model Using Online Support Vector Regression with the Time Variable and Discussion on Appropriate Hyperparameters and Window Size, Computers & Chemical Engineering, 58(1), 288-297, 2013
  • Y. Shimoda, T. Aoyama, H. Kaneko, Y. Onumata, F. Okada, Effects of Experimental Method on Aggregation State and Thermal Conductivity of Carbon-nanotube-based Fluids, International Journal of Thermophysics, 34(7), 1308-1324, 2013.
  • 金子 弘昌, 船津 公人, ソフトセンサーのためのデータベース管理指標の開発, Journal of Computer Aided Chemistry, 14(1), 11-22, 2013.
  • T. Kishio, H. Kaneko, K. Funatsu, Strategic Parameter Search Method Based on Prediction Errors and Data Density for Efficient Product Design, Chemometrics and Intelligent Laboratory Systems, 127(1), 70-79, 2013.
  • H. Kaneko, K. Funatsu, A Chemoinformatic Approach to Prediction of Transmembrane Pressure in Membrane Bioreactors, Chemometrics and Intelligent Laboratory Systems, 126(1), 30-37, 2013.
  • 岸尾 拓弥, 金子 弘昌, 船津 公人, 効率的な材料設計のための戦略的な実験パラメータ決定手法の開発, Journal of Computer Chemistry, Japan, 12(2), 113-121,
  • H. Kaneko, K. Funatsu, Applicability Domain of Soft Sensor Models Based on One-Class Support Vector Machine, AIChE Journal, 59(6), 2046-2050, 2013.
  • H. Kaneko, K. Funatsu, Classification of the Degradation of Soft Sensor Models and Discussion on Adaptive Models, AIChE Journal, 59(7), 2339-2347, 2013.
  • H. Kaneko, K. Funatsu, A Physical and Statistical Model Predicting Transmembrane Pressure Jump for Membrane Bioreactor, Chemometrics and Intelligent Laboratory Systems, 121(1), 66-74, 2013.
  • H. Kaneko, K. Funatsu, Nonlinear Regression Method with Variable Region Selection and Application to Soft Sensors, Chemometrics and Intelligent Laboratory Systems, 121(1), 26-32, 2013.
  • 金子 弘昌, 船津 公人, プロセスの動特性を考慮した非線型ソフトセンサー手法の開発, 計測自動制御学会論文集, 49(2), 1-8, 2013.
  • H. Kaneko, K. Funatsu, Automatic Determination Method Based on Cross-validation for Optimal Intervals of Time Difference, Journal of Chemical Engineering of Japan, 46(3), 1-7, 2013.
  • H. Kaneko, K. Funatsu, Discussion on Time Difference (TD) Models and Intervals of TD for Application of Soft Sensors, Industrial & Engineering Chemistry Research, 52(3), 1322-1334, 2013.
  • 三島 和晃, 金子 弘昌, 船津 公人, 予測性を考慮した新規回帰分析手法の開発および二酸化炭素分離回収に用いるアミン化合物の分子設計, Journal of Computer Aided Chemistry, 14(1), 1-10, 2013.

2012年

  • K. Hasegawa, K. Funatsu, New Description of Protein-Ligand Interactions Using a Spherical Self-Organizing Map, Bioorganic & Medicinal Chemistry, 20, 5410-5415, 2012
  • K. Hasegawa, K. Funatsu, A New Method for Mapping the Molecular Surface of a Protein Structure Using a Spherical Self-Organizing Map, Mol. Inf., 31, 161-166, 2012.
  • H. Kaneko, S. Inasawa, N. Morimoto, M. Nakamura, H. Inokuchi, Y. Yamaguchi, K. Funatsu, A Statistical Approach to Constructing Predictive Models for Thermal Resistance Based on Operating Conditions, Industrial & Engineering Chemistry Research, 51(29), 9906-9912, 2012.
  • 金子 弘昌, 船津 公人, 時間差分に基づくソフトセンサー手法に関する考察および時間差分間隔の検討, Journal of Computer Aided Chemistry, 13(1), 29-43, 2012.
  • H. Kaneko, K. Funatsu, Visualization of Models Predicting Transmembrane Pressure Jump for Membrane Bioreactor, Industrial & Engineering Chemistry Research, 51(28), 9679-9686, 2012.
  • 金 泰亨, 金子 弘昌, 山城 直也, 船津 公人, 分離プロセスにおいて任意の圧力下で共沸有無の予測を行う統計モデルの構築, Journal of Computer Chemistry, Japan., 11(2), 112-120, 2012.
  • H. Kaneko, K. Funatsu, A New Process Variable and Dynamics Selection Method Based on a Genetic Algorithm-based Wavelength Selection Method, AIChE Journal, 58(6), 1829-1840, 2012.
  • 岡田 剛嗣, 金子 弘昌, 船津 公人, モデルの予測信頼性を考慮した適応的ソフトセンサー手法の開発, Journal of Computer Chemistry, Japan. 11, 24-30, 2012.
  • 金子 弘昌, 船津 公人, 波長領域選択手法を応用したソフトセンサー手法の開発, Journal of Computer Chemistry, Japan, 11, 31-42, 2012.
  • 成 敬模, 金子 弘昌, 船津 公人, Membrane bioreactorにおける長期的膜差圧予測モデルの構築, Journal of Computer Aided Chemistry, 13, 10-19, 2012.

2011年

  • Takahiro Takahashi, Noriyuki Fukui, Masamoto Arakawa, Kimito Funatsu, Yoshinori Ema, An Automatic System Using Mobile-Agent Software to Model the Calculation Process of a Chemical Vapor Deposition Film Deposition Simulator, Journal of Nanoscience and Nanotechnology, 11, 8004-8008, 2011.
  • 長谷川清、船津公人、SOMPLS法によるマルチターゲット構造活性相関モデルの図示化と科学的解釈に関する研究、J. Comput.-Aided Chem., 12, 47-53, 2011.
  • 荒川正幹、船津公人、アンサンブル学習による有機化合物の変異原性予測、J.Comput.-Aided Chem., 12, 26-36, 2011
  • Kimito Funatsu, Tomoyuki Miyao, Masamoto Arakawa, Systematic Generation of Chemical Structure for Rational Drug Design Based on QSAR Models, Current Computer-Aided Drug Design, 7, 1-9, 2011.
  • 金子 弘昌, 船津 公人, Genetic Algorithm-based WaveLength SelectionとSupport Vector Regressionを組み合わせた変数領域選択手法の開発, Journal of Computer Chemistry, Japan, 10, 122-130, 2011.
  • 金子 弘昌, 船津 公人, Membrane bioreactorにおける膜差圧予測モデル構築手法の開発, Journal of Computer Chemistry, Japan, 10, 131-140, 2011.
  • Kaneko H., Funatsu K., A Soft Sensor Method Based on Values Predicted from Multiple Intervals of Time Difference for Improvement and Estimation of Prediction Accuracy, Chemometrics and Intelligent Laboratory Systems, 109, 197-206, 2011.
  • H. Kaneko, K. Funatsu, Improvement and Estimation of Prediction Accuracy of Soft Sensor Models Based on Time Difference, Modern Approaches in Applied Intelligence, T7-2, 2011.
  • H. Kaneko, K. Funatsu, Development of Soft Sensor Models Based on Time Difference of Process Variables with Accounting for Nonlinear Relationship, Industrial Engineering Chemistry Research, 50, 10643-10651, (2011)
  • 山下 洋輔, 荒川 正幹, 船津 公人, 近赤外スペクトルを用いた果物の内部品質解析, Journal of Computer Aided Chemistry, 12, 37-46 (2011)
  • H. Kaneko, K. Funatsu, Maintenance-Free Soft Sensor Models with Time Difference of Process Variables, Chemometrics and Intelligent Laboratory Systems, 107, 312-317 (2011).
  • H. Kaneko, M. Arakawa, K. Funatsu, Applicability Domains and Accuracy of Prediction of Soft Sensor Models, AIChE Journal, 57, 1506-1513 (2011)
  • H. Kaneko, M. Arakawa, K. Funatsu, Novel Soft Sensor Method for Detecting Completion of Transition in Industrial Polymer Processes, Computers & Chemical Engineering, 35, 135-1142 (2011)
  • 前田 祐希, 船津 公人, 流体シミュレーションおよび統計手法を用いた光電極による水素製造装置の設計, Journal of Computer Aided Chemistry, 11, 1-10 (2011)
  • M. Arakawa, T. Miyao, K. Funatsu, Systematic Generation of Chemical Structures for Rational Drug Design based on QSAR models, Current Computer-Aided Drug Design, 7, 1-9 (2011)
  • M. Arakawa, Y. Yamashita, K. Funatsu, Genetic Algorithm-based Wavelength Selection Method for Spectral Calibration, Journal of chemometrics, 25, 10-19 (2011).

2010年

  • K. Hasegawa, M. Koyama, K. Funatsu, Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches, Mol. Inf., 29, 195-201, 2010.
  • 長谷川 清, 船津 公人、Cytochrome P450 3A4に対する基質/非基質のベイズ分類と化学的解釈のためのカラーマッピング、J. Comput.-Aided Chem., 11, 19-24, 2010.
  • 荒川 正幹, 正田 幸, 船津 公人、分子構造重ね合わせによるファーマコフォアモデル構築手法の開発とPDE4阻害剤への応用、J. Comput.-Aided Chem., 11, 44-55, 2010.
  • 長谷川 清、船津 公人、図示化と化学的解釈に特化した新しいPLS手法 -セリンプロテアーゼ阻害剤とPDE4阻害剤への応用、J. Comput.-Aided Chem., 11, 56-61, 2010.
  • K. Hasegawa, K. Funatsu, Advanced PLS Technique Focusing on Visualization and Chemical Interpretation -SOMPLS Analysis of Serine ProteaseInhibitors-、J. Comput.-Aided Chem., 11, 56-61, 2010.
  • K. Hasegawa, K. Funatsu, Non-liear Modeling and Chemical Interpretation with Aid of Support Vector Machine and Regression, Current Computer-Aided Drug Design, 6, 24-36, 2010.
  • K. Hasegawa, K. Funatsu, Advanced PLS Techniques in Chemoinformatics Studies, Current Computer-Aided Drug Design, 6, 103-127 (2010).
  • K. Hasegawa, K. Migita, K. Funatsu, Visualization of Molecular Selectivity and Structure Generation for Selective Dopamine Inhibitor, Mol. Inf., 29, 793-800, 2010.
  • L. S. Veras, M. Arakawa, K. Funatsu, Y. Takahata, 2D and 3D QSAR studies of the Receptor Binding Affinity of Progestins, Journal of the Brazilian Chemical Society,, 21, 872-881 (2010)
  • 宮尾 知幸, 荒川 正幹, 船津 公人, 爆発物検出における統合モデルの構築, 安全工学, 安全工学, 49, 11-19 (2010).
  • T. Miyao, M. Arakawa, K. Funatsu, Exhaustive Structure Generation for Inverse-QSPR/QSAR, Molecular Informatics, Molecular Informatics, 29, 111-125 (2010).

2009年

  • 橘竜一、熱田陽一、後藤尚弘、荒川正幹、船津公人、藤江幸一、バイオマス・ネットワーク設計ソフトウェア”AB-NET”の開発、環境化学会誌、22、257-269, 2009.
  • 田中 章夫, 河合 隆, 高畠 哲彦, 岡本 秀穗, 船津公人、マルコム バーソン、合成反応設計システムにおける逆合成的に重要な結合に特化した選択的ルート探索手法、J. Comput.-Aided Chem., 10, 104-117, 2009.
  • 橘 隆一, 熱田 洋一, アヌグラ ウィディヤント, 蒲原 弘継, 後藤 尚弘, 荒川 正幹, 船津 公人, 藤江 幸一, バイオマス・ネットワーク設計ソフトウェア “AB-NET”の開発, 環境科学会誌, 22(4), 257-269 (2009).
  • 山城 直也, 宮尾 知幸, 荒川 正幹, 船津 公人, 二酸化炭素吸収液のためのアルカノールアミン構造の設計, Journal of Computer Aided Chemistry, 10, 96-103 (2009).
  • H. Kaneko, M. Arakawa, K. Funatsu, Development of a new soft sensor method using independent component analysis and partial least squares, AIChE Journal, 55, 87-98 (2009).
  • 安藤 正哉, 荒川 正幹, 船津 公人, 可視および近赤外スペクトルを用いた土壌成分値予測モデルの構築, Journal of Computer Aided Chemistry, 10, 53-62 (2009).
  • 後藤 俊, 荒川 正幹, 船津 公人, ポリマー設計のための物性推算法と逆解析手法の開発, Journal of Computer Aided Chemistry, 10, 30-37 (2009).
  • 金子弘昌, 荒川正幹, 船津公人, 高精度ソフトセンサー開発のための独立成分分析とサポートベクターマシンを組み合わせた新規異常値検出手法の提案, 化学工学論文集, 35(4), 382-389 (2009).

2008年

  • M. Koyama, K. Hasegawa, M. Arakawa, K. Funatsu , Application of Rough Set Theory to High Throughput Screening Data for Rational Selection of Lead Compounds , Chem-Bio Informatics Journal, 8, 85-95 (2008).
  • 荒川 正幹, 宮尾 知幸, 船津 公人, ドラッグライクネスモデルの構築とその可視化, Journal of Computer Aided Chemistry, 9, 70-80 (2008).
  • 長谷川 清, 光山 倫央, 荒川 正幹, 船津 公人, Rough Set Theoryによるルールマイニングと構造活性相関への応用, Journal of Computer Aided Chemistry, 9, 1-7 (2008).
  • M. Arakawa, K. Hasegawa, K. Funatsu, Tailored Scoring Function of Trypsin-Benzamidine Complex Using COMBINE Descriptors and Support Vector Regression, Chemom. Intell. Lab. Syst., 92, 145-151 (2008).
  • H. Kaneko, M. Arakawa, K. Funatsu, Development of a New Regression Analysis Method Using Independent Component Analysis, J. Chem. Inf. Modell., 48, 534-541 (2008).
  • Akio Tanaka, Takashi Kawai, Mihoko Fujii, Tsutomu Matsumoto, Tetsuhiko Takabatake, Hideho Okamoto, Kimito Funatsu, Molecular centrality for synthetic design of convergent reactions, Tetrahedron, 64(20), 4602-4612 (2008).

2007年

  • 金子弘昌、荒川正幹、船津公人、独立成分分析と遺伝的アルゴリズムを用いた新規回帰分析手法の開発、J. Comput.-Aided Chem., 8, 41-49 (2007).
  • Y. Takahata, M. Arakawa, K. Funatsu, M. C. A. Costa, M. Segala, Core Electron Binding Energy (CEBE) as Descriptors in Quantitative Structure-Activity Relationship (QSAR) Analysis of Cytootxicities of a Series of Simple Phenols, QSAR Comb. Sci. 26, 378-384 (2007).
  • 西村拓朗、船津公人、水素分離膜モジュールのシミュレーションシステム、J. Comput.-Aided Chem., 8, 50-58 (2007).
  • 西村拓朗、船津公人、ガス分離膜モジュールの構造最適化システム、J. Comput.-Aided Chem., 8, 92-102 (2007).
  • M. Arakawa, K. Hasegawa, K. Funatsu, The Recent Trend in QSAR Modeling –Variable Selection and 3D-QSAR methods, Current Computer-Aided Drug Design, 3, 254-262 (2007).

2006年

  • J. Gasteiger, K. Funatsu, Chemoinformatics ・An Important Scientific Discipline, J. Comput. Chem. Jpn., 5 (2), 53-58 (2006).
  • 河村智史、荒川正幹、船津公人、遺伝的アルゴリズムを用いた波長領域選択手法の開発, J. Comput.-Aided Chem., 7, 10-17 (2006).
  • M. Arakawa, K. Hasegawa, K. Funatsu, QSAR study of anti-HIV HEPT analogues based on multi-objective genetic programming and counter-propagation neural network, J. Chemometrics and Intelligent Lab., 83 (2), 91-98 (2006).
  • 植村圭祐、荒川正幹、船津公人、ケモインフォマティックス手法による新規触媒候補の提案、J. Comput.-Aided Chem., 7, 69-77 (2006).
  • 真帆陽子、坂口峻一、中村由紀子、モハマド・アルタフル・アミン、黒川顕、船津公人、金谷重彦、生物種-代謝物データベース(KNApSAcK):フラボノイド代謝物の多様性、J. Comput.-Aided Chem., 7, 97-101 (2006).

2005年

  • T.Takahashi, K. Funatsu, Y. Ema, Automatic modeling of reaction systems using genetic algorithms and its application to chemical vapour deposition processes: advanced utilizations of simulators for chemical systems, Meas. Sci. Technol., 16, 278-284 (2005).
  • 荒川正幹、船津公人、ゼロエミッション・シミュレータの開発、環境科学会誌、29-40 (2005).
  • 西村拓朗、船津公人、膜モジュール設計シミュレーションシステムの開発、The Journal of Computer Chemistry, Japan, 4 (2) ,49-58 (2005).
  • K. Hasegawa, M. Arakawa, K. Funatsu, Novel Computational Approached in QSAR and Molecular Design Based on GA, Multi-Way PLS and NN, Current Computer-Aided Drug Design, 1, 129-145 (2005).
  • 荒川正幹、山田吉朗、船津公人、原子団寄与法を利用した自動構造生成プログラムの開発、J. Comput.-Aided Chem., 6, 90-96 (2005).
  • 荒川正幹、船津公人、分子設計のための統合システムToMoCoの開発、J. Comput. Chem. Jpn.
  • K. Funatsu, A Novel Approach to Retrosynthetoc Analysis Utilizing Knowledge Bases Derived from Reaction Databases, 9th international Conference, Knowledge-Based Intelligent Information and Engineering Systems 2005, Proceedings, Part I 169-175, Springer-Verlag, 2005.

2004年

  • 岡野克彦、佐藤耕司、金井和明、船津公人、堀憲次、MO計算パラメータを用いた芳香族求核置換反応の収率予測に関する情報化学的解析、J.Comput.-Aided Chem., 5, 9-18 (2004).
  • 荒川正幹、船津公人、多次元データモデリングソフトウェアの開発、J. Comput. Chem. Jpn., 3, 77-84 (2004).
  • H. Takaba, T. Nishimura, K. Funatsu, S. Nakao, Development of a Design Tool for Gas Separation Membrane Modules using Computational Fluid Dynamics Simulation, Transactions of the Materials Reasearch Society of Japan, 29, 3279-3282 (2004).

2003年

  • K. Hasegawa, M. Arakawa, K. Funatsu, Simultaneous Determination of Bioactive Conformations and Alignment Rules by Multiway PLS Modeling, Computational Biology & Chemistry, 27, 211-216 (2003).
  • K. Hasegawa, S. Matsuoka, M. Arakawa, K. Funatsu, Multi-way PLS modeling of structure-activity data by incorporating electrostatic and lipophilic potentials on molecular surface, Computational Biology & Chemistry, 27, 381-386 (2003).
  • M. Arakawa, K. Hasegawa, K. Funatsu, Novel Alignment Method of Small Molecules Using Hopfield Neural Network, J. Chem. Inf. Comput. Sci., 43, 1390-1395 (2003).
  • M. Arakawa, K. Hasegawa, K. Funatsu, Application of Novel Alignment Method Using Hopfield Neural Network to 3D-QSAR, J. Chem. Inf. Comput. Sci., 43, 1396-1402 (2003).
  • T. Takahashi, K. Funatsu, Y. Ema, Study of Automatic Modeling of Reaction Systems for Chemical Vapaor Deposition Processes Using Genetic Algorithms, The Electrochemical Society, 203rd Meeting (CVD-XVI & EUROCVD FOURTEEN) 2003.
  • K. Saeki, K. Funatsu, K. Tanabe, 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, Analytical Science, 12 (2), 309-312 (2003).
  • K. Saeki, K. Tanabe, T. Matsumoto, H. Uesaka, T. Amano, K. Funatsu, Prediction of Polyethylene Density by Near-Infrared Spectroscopy Combined with Neural Network Analysis, J. Comput. Chem. JPN, 2(1), 33-40(2003).
  • 荒川正幹、長谷川清、松岡成郎、船津公人、分子表面上の静電・疎水ポテンシャルを用いたMulti-way PLSモデリング、J.Comput.-Aided Chem., 4,18-26 (2003).

2002年

  • K. Hasegawa, S. Matsuoka, M. Arakawa, K. Funatsu, New Molecular Surface-Based 3D-QSAR Method Using Kohonen Neural Network and 3-Way PLS, Computer & Chemistry, 26, 583-589 (2002).
  • 荒川正幹、長谷川清、船津公人、 Hopfield Neural Networkを用いた新しい分子重ね合わせ手法の3D-QSARへの応用、J. Comput.-Aided Chem., 3, 63-72 (2002).
  • 荒川正幹、長谷川清、船津公人、 Hopfield Neural Networkを用いた新しい分子重ね合わせ手法の3D-QSARへの応用-HER2阻害剤の解析-、J. Comput.-Aided Chem., 3, 99-106 (2002).

2001年

  • 船津公人、武内大知:ゼロエミッション・データベースを用いた物質循環シミュレータの開発、環境科学会誌、第14巻、2号、173-180 (2001).
  • 成瀬一郎、後藤知行、山内健二、船津公人: 地域における物質循環ネットワーク構築のための方法論、環境科学会誌、第14巻、2号、231-237 (2001).
  • H. Satoh, H. Koshino, K. Funatsu, T. Nakata: Representation of Molecular Configurations by CAST Coding Method, J. Chem. Inf. Comput. Sci., 41, 1106-1112 (2001).
  • H. Yoshida, R. Leardi, K. Funatsu, K. Varmuza: Feature Selection by Genetic Algorithms for Mass Spectral Classifiers, Anal. Chimica Acta, 446, 485-494 (2001).
  • 長谷川清、細田武宏、船津公人、遺伝的アルゴリズムとカウンタープロパゲーションニューラルネットワークによる構造活性データの非線形モデリング、J. Comput.-Aided Chem., 2, 11-20 (2001).
  • 荒川正幹、長谷川清、船津公人、Hopfield Neural Networksを用いた新しい分子重ね合わせ手法、J. Comput.-Aided Chem., 2, 29-36 (2001).

2000年

  • K.Hasegawa, M.Arakawa, K.Funatsu: Rational Choice of Bioactive Conformations Through Use of Comformation Analysis and 3-Way Partial Least Squares Modelling, J. Chemometrics and Intelligent Lab., 50, 253-261 (2000).
  • H.Satoh, H.Koshino, K.Funatsu, T.Nakata: Novel Cannonical Coding Method for Representation of Three-Dimensional Structures, J. Chem. Inf. Comput. Sci., 40, 622-630 (2000).
  • 荒川正幹、長谷川清、船津公人、4way PLS法を用いた活性コンフォメーションと重ね合わせルール選択手法―タンパクの3次元構造によるバリデーション, J. Comput.-Aided Chem., 1, 1-7 (2000).
  • 荒川正幹、長谷川清、船津公人、4way PLS法による活性コンフォメーションと重ね合わせルール選択手法―外部予測によるバリデーション、J. Comput.-Aided Chem., 1, 8-14 (2000).
  • 松岡成郎、長谷川清、荒川正幹、船津公人、Kohonenネットワークと3wayPLS法を用いた新しい3D-QSAR手法の開発、J. Comput.-Aided Chem., 1, 22-34 (2000).
  • 棚田東作、荒川正幹、西村竜一、船津公人、ケモメトリックス手法を用いた材料開発支援プログラムの開発、J. Comput.-Aided Chem., 1, 35-46, (2000).
  • H. Satoh, K. Funatsu, K. Takano, T. Nakata: Classification and Prediction of Reagents’ Roles by FRAU System with Self-organizing Neural Network Model, Bull. Chem. Soc. Jpn., 73, 1955-1965 (2000).
  • K. Hasegawa, K. Funatsu: Partial Least Squares Modeling and Genetic Algorithm Optimization in Quantitative Structure-Activity Relationships, SAR and QSAR in Environmental Research, 11, 189-209 (2000).