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Molecular Informatics
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January 10, 2022
Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features
Takahiro Inoue, Kenichi Tanaka, Kimito Funatsu
Molecular Informatics
|
July 28, 2016
Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches
Kiyoshi Hasegawa, Michio Koyama, Kimito Funatsu
Journal of Chemical Information and Computer Sciences
|
September 23, 2003
Novel alignment method of small molecules using the Hopfield Neural Network
Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu
Current Computer-Aided Drug Design
|
June 17, 2010
Systematic generation of chemical structures for rational drug design based on QSAR models
Kimito Funatsu, Tomoyuki Miyao, Masamoto Arakawa
Molecular Informatics
|
August 25, 2020
Ligand-based Activity Cliff Prediction Models with Applicability Domain
Shunsuke Tamura, Tomoyuki Miyao, Kimito Funatsu
Journal of Fluorescence
|
April 23, 2018
Random Forest Approach to QSPR Study of Fluorescence Properties Combining Quantum Chemical Descriptors and Solvent Conditions
Chia-Hsiu Chen, Kenichi Tanaka, Kimito Funatsu
Molecular Informatics
|
December 15, 2018
Random Forest Model with Combined Features: A Practical Approach to Predict Liquid-crystalline Property
Chia-Hsiu Chen, Kenichi Tanaka, Kimito Funatsu
Molecular Informatics
|
January 27, 2017
De novo Drug Design - Ye olde Scoring Problem Revisited
Gisbert Schneider, Kimito Funatsu, Yasushi Okuno, et al.
Molecular Informatics
|
February 18, 2025
An Attempt to Classify Elementary Reactions on the Basis of TS Motifs
Kenji Hori, Yujiro Matsuo, Toru Yamaguchi, et al.
Journal of Computer-Aided Molecular Design
|
January 4, 2021
Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations
Akinori Sato, Tomoyuki Miyao, Swarit Jasial, et al.
Page
of 8
Search research articles
Search
Showing results (41-50 of 75) with videos related to
Sort By:
Page
of 8
Molecular Informatics
|
January 10, 2022
Technique of Augmenting Molecular Graph Data by Perturbating Hidden Features
Takahiro Inoue, Kenichi Tanaka, Kimito Funatsu
Molecular Informatics
|
July 28, 2016
Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches
Kiyoshi Hasegawa, Michio Koyama, Kimito Funatsu
Journal of Chemical Information and Computer Sciences
|
September 23, 2003
Novel alignment method of small molecules using the Hopfield Neural Network
Masamoto Arakawa, Kiyoshi Hasegawa, Kimito Funatsu
Current Computer-Aided Drug Design
|
June 17, 2010
Systematic generation of chemical structures for rational drug design based on QSAR models
Kimito Funatsu, Tomoyuki Miyao, Masamoto Arakawa
Molecular Informatics
|
August 25, 2020
Ligand-based Activity Cliff Prediction Models with Applicability Domain
Shunsuke Tamura, Tomoyuki Miyao, Kimito Funatsu
Journal of Fluorescence
|
April 23, 2018
Random Forest Approach to QSPR Study of Fluorescence Properties Combining Quantum Chemical Descriptors and Solvent Conditions
Chia-Hsiu Chen, Kenichi Tanaka, Kimito Funatsu
Molecular Informatics
|
December 15, 2018
Random Forest Model with Combined Features: A Practical Approach to Predict Liquid-crystalline Property
Chia-Hsiu Chen, Kenichi Tanaka, Kimito Funatsu
Molecular Informatics
|
January 27, 2017
De novo Drug Design - Ye olde Scoring Problem Revisited
Gisbert Schneider, Kimito Funatsu, Yasushi Okuno, et al.
Molecular Informatics
|
February 18, 2025
An Attempt to Classify Elementary Reactions on the Basis of TS Motifs
Kenji Hori, Yujiro Matsuo, Toru Yamaguchi, et al.
Journal of Computer-Aided Molecular Design
|
January 4, 2021
Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations
Akinori Sato, Tomoyuki Miyao, Swarit Jasial, et al.
Page
of 8