学術論文 |
- "Data-Driven Molecular Structure Generation for Inverse QSPR/QSAR Problem," Drug Development Supported by Informatics, pp47-59, 19 Oct. 2024
- Kimito Funatsu, Tomoyuki Miyao
 [ doi:10.1007/978-981-97-4828-0_3 ]
- "Two- and Three-Dimensional Molecular Representations in Ligand-Based Approaches," Drug Development Supported by Informatics, pp175-186, 19 Oct. 2024
- Kimito Funatsu, Tomoyuki Miyao
[ doi:10.1007/978-981-97-4828-0_10 ]
- "Designing Heat-Resistant and Moldable Polyester Resin by the Integration of Machine Learning Models with Expert Knowledge," ACS Appl. Polym. Mater., 4 Apr. 2024
- Fan Zhang, Tomoyuki Miyao, Yuuta Izumiya, Chia Hsiu Chen, Kimito Funatsu
- "Screening and Validation of Odorants against Influenza A Virus Using Interpretable Regression Models," ACS Pharmacol. Transl. Sci., vol.6, no.1, pp139-150, 15 Dec. 2022
- Swarit Jasial, Jieying Hu, Tomoyuki Miyao, Yui Hirama, Shintaro Onishi, Ryoichi Matsui, Koji Osaki, Kimito Funatsu
- "Governing Factors for Carbon Nanotube Dispersion in Organic Solvents Estimated by Machine Learning," ADVANCED MATERIALS INTERFACES, vol.9, pp2101723, Mar. 2022
- Nonoguchi Yoshiyuki, Tomoyuki Miyao, Goto Chigusa, Tsuyoshi Kawai, Kimito Funatsu
[ doi:10.1002/admi.202101723 ]
- "Prediction of Reaction Yield for Buchwald-Hartwig Cross-coupling Reactions Using Deep Learning," moleculear informatics, 29 Sep. 2021
- Tomoyuki Miyao, Kimito Funatsu, Akinori Sato
 [ NAISTレポジトリ ]
- "Interpretation of Ligand-based Activity Cliff Prediction Models using the Matched Molecular Pair Kernel," molecules, vol.26, no.16, 16 Jul. 2021
- Kimito Funatsu, Tomoyuki Miyao, Swarit Jasial, Shunsuke Tamura
- "Sparse Topological Pharmacophore Graphs for Interpretable Scaffold Hopping," Journal of Chemical Information and Modeling, vol.61, no.7, 15 Jul. 2021
- Kimito Funatsu, Tomoyuki Miyao, Swarit Jasial, Hiroshi Nakano
[ NAISTレポジトリ ]
- "Ranking-Oriented Quantitative Structure-Activity Relationship Modeling Combined with Assay-Wise Data Integration.," ACS Omega, 26 Jan. 2021
- Kimito Funatsu, Tomoyuki Miyao, Katsuhisa Matsumoto
- "Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations.," Journal of Computer-Aided Molecular Design, vol.35, pp179-193, 5 Jul. 2020
- Kimito Funatsu, Tomoyuki Miyao, Swarit Jasial, Akinori Sato
[ NAISTレポジトリ ]
- "Soft Sensor Modeling for Identifying Significant Process Variables with Time Delays," Industrial & Engineering Chemistry Research, vol.59, no.26, pp12156-12163, 4 Jun. 2020
- Tomoyuki Miyao, Kimito Funatsu
[ NAISTレポジトリ ]
- "Exploring Topological Pharmacophore Graphs for Scaffold Hopping," J. Chem. Inf. Model., vol.60, no.2, pp2073-2081, 23 Mar. 2020
- Hiroshi Nakano, Kimito Funatsu, Tomoyuki Miyao
[ NAISTレポジトリ ]
- "Ligand-based Activity Cliff Prediction Models with Applicability Domain.," molecular informatics, vol.39, no.12, 3 Jan. 2020
- Tomoyuki Miyao, Kimito Funatsu, Shunsuke Tamura
[ NAISTレポジトリ ]
- "Soft-Sensor Modeling for Semi-Batch Chemical Process Using Limited Number of Sampling," Journal of Computer Aided Chemistry, vol.20, pp119-132, 28 Dec. 2019
- Shinichiro Aoshima, Kimito Funatsu, Tomoyuki Miyao
- "Evaluation of different virtual screening strategies on the basis of compound sets with characteristic core distributions and dissimilarity relationships," Journal of Computer-Aided Molecular Design, vol.33, pp729-743, 21 Aug. 2019
- Tomoyuki Miyao, Swarit Jasial, Jürgen Bajorath, Kimito Funatsu
- "Iterative Screening Methods for Identification of Chemical Compounds with Specific Values of Various Properties.," Journal of Chemical Information and Modeling , vol.59, no.6, pp2626-2641, May. 2019
- Tomoyuki Miyao, Kimito Funatsu
- "Development of R-Group Fingerprints Based on the Local Landscape from an Attachment Point of a Molecular Structure ," Journal of Chemical Information and Modeling, vol.59, pp2656-2663, May. 2019
- Shunsuke Tamura, Tomoyuki Miyao, Kimito Funatsu
- "Three-dimensional activity landscape models of different design and their application to compound mapping and potency prediction.," Journal of Chemical Information and Modeling , vol.59, no.3, pp993-1004, Mar. 2019
- Tomoyuki Miyao, Kimito Funatsu, Jürgen Bajorath
- "Exploring alternative strategies for the identification of potent compounds using support vector machine and regression modeling.," Journal of Chemical Information and Modeling , vol.59, no.3, pp983-992, Mar. 2019
- 宮尾 知幸, 船津 公人, Jürgen Bajorath
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