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2020 – today
- 2021
[j44]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): 179-193 (2021)- [j43]Hiroshi Nakano, Tomoyuki Miyao, Swarit Jasial, Kimito Funatsu:
Sparse Topological Pharmacophore Graphs for Interpretable Scaffold Hopping. J. Chem. Inf. Model. 61(7): 3348-3360 (2021) - 2020
- [j42]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): 19 (2020) - [j41]Hiroshi Nakano, Tomoyuki Miyao, Kimito Funatsu:
Exploring Topological Pharmacophore Graphs for Scaffold Hopping. J. Chem. Inf. Model. 60(4): 2073-2081 (2020)
2010 – 2019
- 2019
- [j40]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): 728 (2019) - [j39]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): 729-743 (2019) - [j38]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): 983-992 (2019) - [j37]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): 993-1004 (2019) - [j36]Tomoyuki Miyao, Kimito Funatsu:
Iterative Screening Methods for Identification of Chemical Compounds with Specific Values of Various Properties. J. Chem. Inf. Model. 59(6): 2626-2641 (2019) - [j35]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): 2656-2663 (2019) - 2018
- [j34]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: 86-97 (2018) - 2017
- [j33]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: 113-127 (2017) - [i1]Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath:
Exploring differential evolution for inverse QSAR analysis. F1000Research 6: 1285- (2017) - 2016
- [j32]Tomoyuki Miyao, Hiromasa Kaneko, Kimito Funatsu:
Ring system-based chemical graph generation for de novo molecular design. J. Comput. Aided Mol. Des. 30(5): 425-446 (2016) - [j31]Tomoyuki Miyao, Hiromasa Kaneko, Kimito Funatsu:
Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x). J. Chem. Inf. Model. 56(2): 286-299 (2016) - [j30]Shunichi Takeda, Hiromasa Kaneko, Kimito Funatsu:
Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules. J. Chem. Inf. Model. 56(10): 1885-1893 (2016) - 2014
- [j29]Hiromasa Kaneko, Kimito Funatsu:
Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses. J. Chem. Inf. Model. 54(9): 2469-2482 (2014) - [c5]Hiromasa Kaneko, Kimito Funatsu:
Automatic Database Monitoring for Process Control Systems. IEA/AIE (1) 2014: 410-419 - 2013
- [j28]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: 288-297 (2013) - [j27]Hiromasa Kaneko, Kimito Funatsu:
Criterion for Evaluating the Predictive Ability of Nonlinear Regression Models without Cross-Validation. J. Chem. Inf. Model. 53(9): 2341-2348 (2013) - [j26]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): 3113 (2013) - [c4]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: 580-589 - 2011
- [j25]Hiromasa Kaneko, Masamoto Arakawa, Kimito Funatsu:
Novel soft sensor method for detecting completion of transition in industrial polymer processes. Comput. Chem. Eng. 35(6): 1135-1142 (2011) - [c3]Hiromasa Kaneko, Kimito Funatsu:
Improvement and Estimation of Prediction Accuracy of Soft Sensor Models Based on Time Difference. IEA/AIE (1) 2011: 115-124
2000 – 2009
- 2009
- [c2]Hiromasa Kaneko, Masamoto Arakawa, Kimito Funatsu:
A novel soft sensor method detecting completion of transition for industrial polymer processes. ICONS 2009: 551-558 - 2008
- [j24]Hiromasa Kaneko, Masamoto Arakawa, Kimito Funatsu:
Development of a New Regression Analysis Method Using Independent Component Analysis. J. Chem. Inf. Model. 48(3): 534-541 (2008) - 2005
- [c1]Kimito Funatsu:
A Novel Approach to Retrosynthetic Analysis Utilizing Knowledge Bases Derived from Reaction Databases. KES (1) 2005: 169-175 - 2003
- [j23]Kiyoshi Hasegawa, Masamoto Arakawa, Kimito Funatsu:
Simultaneous determination of bioactive conformations and alignment rules by multi-way PLS modeling. Comput. Biol. Chem. 27(3): 211-216 (2003) - [j22]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): 381-386 (2003) - [j21]Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu:
Novel Alignment Method of Small Molecules Using the Hopfield Neural Network. J. Chem. Inf. Comput. Sci. 43(5): 1390-1395 (2003) - [j20]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): 1396-1402 (2003) - 2002
- [j19]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): 583-589 (2002) - 2001
- [j18]Hiroko Satoh, Hiroyuki Koshino, Kimito Funatsu, Tadashi Nakata:
Representation of Molecular Configurations by CAST Coding Method. J. Chem. Inf. Comput. Sci. 41(5): 1106-1112 (2001) - 2000
- [j17]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): 622-630 (2000)
1990 – 1999
- 1999
- [j16]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): 112-120 (1999) - [j15]Koji Satoh, Kimito Funatsu:
A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases. J. Chem. Inf. Comput. Sci. 39(2): 316-325 (1999) - [j14]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): 671-678 (1999) - 1998
- [j13]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): 210-219 (1998) - [j12]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): 276-282 (1998) - 1997
- [j11]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): 306-310 (1997) - [j10]Hiroshi Yoshida, Kimito Funatsu:
Optimization of the Inner Relation Function of QPLS Using Genetic Algorithm. J. Chem. Inf. Comput. Sci. 37(6): 1115-1121 (1997) - 1996
- [j9]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): 173-184 (1996) - [j8]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): 185-189 (1996) - [j7]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): 190-204 (1996) - [j6]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): 1025-1029 (1996) - 1995
- [j5]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): 34-44 (1995) - 1994
- [j4]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): 735-744 (1994) - [j3]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): 745-751 (1994)
1980 – 1989
- 1989
- [j2]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): 6-11 (1989) - 1988
- [j1]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): 18-28 (1988)
Coauthor Index
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