学術論文 |
- "Analog Accessibility Score (AAscore) for Rational Compound Selection," Journal of Chemical Information and Modeling, 6 Dec. 2024
- Takato Ue, SATO Akinori, Tomoyuki Miyao
- "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 ]
- "Chemical Graph-Based Transformer Models for Yield Prediction of High-Throughput Cross-Coupling Reaction Datasets," ACS Omega, vol.9(39), pp40907-40919, 17 Sep. 2024
- Akinori Sato, Ryosuke Asahara, Tomoyuki Miyao
- "Bridging Structure- and Ligand-Based Virtual Screening through Fragmented Interaction Fingerprint," ACS Omega, vol.9(37), pp38957-38969, 3 Sep. 2024
- Rezi Riadhi Syahdi, Swarit Jasial, Itsuki Maeda, Tomoyuki Miyao
- "Scaffold-Hopped Compound Identification by Ligand-Based Approaches with a Prospective Affinity Test," J. Chem. Inf. Model., vol.64, no.14, pp5557-5569, 22 Jul. 2024
- Itsuki Maeda, Shunsuke Tamura, Yoshihiro Ogura, Takayuki Serizawa, Takashi Shimada, Ryo Kunimoto, Tomoyuki Miyao
- "Multiple comonomer concentrations prediction from FTIR spectra with quantum chemistry-based interpretation," MRS Communications , vol.14, pp439-444, 20 May. 2024
- Araki Wakiuchi, Swarit Jasial, Shigehito Asano, Ryo Hashizume, Miho Hatanaka, Yu-ya Ohnishi, Takamitsu Matsubara, Hiroharu Ajiro, Teshunori Sugawara, Mikiya Fujii, Tomoyuki Miyao
[ doi:10.1557/s43579-024-00568-x ]
- "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
- "Generalizability Improvement of Interpretable Symbolic Regression Models for Quantitative Structure–Activity Relationships," ACS Omega, vol.9, no.8, pp9463-9474, 16 Feb. 2024
- Tomoyuki Miyao
- "Interface State Density Prediction between an Insulator and a Semiconductor by Gaussian Process Regression Models for a Modified Process," ACS Omega, vol.8, no.30, pp27458-27466, 18 Jul. 2023
- Kanta Matsunaga, Takuto Harada, Shintaro Harada, Akinori Sato, Shota Terai, Mutsunori Uenuma, Tomoyuki Miyao, Yukiharu Uraoka
- "Chemometrics Approach Based on Wavelet Transforms for the Estimation of Monomer Concentrations from FTIR Spectra," ACS Omega, vol.8, pp19781-19788, 23 May. 2023
- Araki Wakiuchi, Swarit Jasial, Shigehito Asano, Ryo Hahizume, Miho Hatanaka, Yu-ya Ohnishi, Takamitsu Matsubara, Hiroharu Ajiro, Tetsunori Sugawara, Tomoyuki Miyao, Mikiya Fujii
[ doi:10.1021/acsomega.3c01515 ]
- "Extrapolation performance improvement by quantum chemical calculations for machine-learning-based predictions of flow-synthesized binary copolymers," Digital Discovery, vol.2, pp809-818, 8 May. 2023
- Takayama Tomoaki, TAKASUKA Shogo, Yosuke Harashima, Mikiya Fujii, Tomoyuki Miyao, Hiroharu Ajiro, Shunto Oikawa, Takayoshi Yoshimura, Sho Ito, Shigehito Asano, Akira Kurosawa, Tetsunori Sugawara, Miho Hatanaka, Takamitsu Matsubara, Yu-ya Ohnishi
[ doi:10.1039/D2DD00144F ]
- "Composition Regulation by Flow Copolymerization of Methyl Methacrylate and Glycidyl Methacrylate with Free Radical Method," Macromolecular Materials and Engineering, no.2200626, 22 Jan. 2023
- Wakiuchi Araki, Takasuka Shogo, Asano Shigehito, Ryo Hashizume, Aniruddha Nag, Miho Hatanaka, Tomoyuki Miyao, Ohnishi Yuya, Takamitsu Matsubara, Tsuyoshi Ando, Sugawara Tetsunori, Hiroharu Ajiro
[ doi:10.1002/mame.202200626 ]
- "Large-scale prediction of activity cliffs using machine and deep learning methods of increasing complexity," Journal of Cheminformatics Part of Springer Nature., vol.15, no.4, 7 Jan. 2023
- Shunsuke Tamura, Tomoyuki Miyao, Jürgen Bajorath
- "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
- "Composition Regulation by Flow Copolymerization of Methyl Methacrylate and Glycidyl Methacrylate with Free Radical Metho," Macromol. Mater. Eng, pp2200626-2200626, Dec. 2022
- Araki Wakiuchi, TAKASUKA Shogo, Shigehito Asano, Ryo Hashizume, Aniruddha Nag, Miho Hatanaka, Tomoyuki Miyao, Yuya Ohnishi, Takamitsu Matsubara, Tsuyoshi Ando, Tetsunori Sugawara, Mikiya Fujii, Hiroharu Ajiro
[ doi:10.1002/mame.202200626 ]
- "Symbolic regression for the interpretation of quantitative structure-property relationships," Elsevier Artificial Intelligence in the Life Sciences, vol.2, no.100046, 5 Nov. 2022
- Katsushi Takaki, Tomoyuki Miyao
- "Extended Connectivity Fingerprints as a Chemical Reaction Representation for Enantioselective Organophosphorus-Catalyzed Asymmetric Reaction Prediction," ACS OMEGA, vol.7, no.30, pp26952-26964, 24 Jul. 2022
- Ryosuke Asahara, Tomoyuki Miyao
- "Mechanism assay of interaction between blood vessels-near infrared probe and cell surface marker proteins of endothelial cells," Materials Today Bio, vol.15, Jun. 2022
- Muhammad AsriAbdu Sisak, Fiona Louis, Tomoyuki Miyao, Sun Hyeok Lee, Young-Tae Chang, Michiya Matsusakia
- "Visualization of Topological Pharmacophore Space with Graph Edit Distance," ACS OMEGA, vol.7, no.16, pp14057-14068, 12 Apr. 2022
- Hiroshi Nakano, Tomoyuki Miyao
- "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 ]
- "Ligand-based approaches to activity prediction for the early stage of structure-activity-relationship progression," J Comput Aided Mol Des, vol.36, no.3, pp237-252, Mar. 2022
- Itsuki Maeda, Akinori Sato, Shunsuke Tamura, Tomoyuki Miyao
- "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
- "Relationships of Polymer Properties and Predicting Polymer Properties Based on Monomer Structure Information," Journal of Computer Aided Chemistry, vol.20, pp84-91, 26 Dec. 2019
- Hitoshi Yamano, Tomoyuki Miyao, Naoaki Ono, Aki Morita, Shigehiko Kanaya
- "Large-Scale Comparison of Alternative Similarity Search Strategies with Varying Chemical Information Contents," ACS Omega 4, pp15304-15311, 5 Sep. 2019
- Oliver Laufkötter, Tomoyuki Miyao, Jürgen Bajorath
- "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
- " Computational assessment of chemical saturation of analog series under varying conditions," ACS Omega, vol.3, no.11, pp15799-15808, 20 Nov. 2018
- Dimitar Yonchev, Martin Vogt, Dagmar Stumpfe, Tomoyuki Miyao, Jürgen Bajorath
- "Exploring ensembles of bioactive or virtual analogs of X-ray ligands for shape similarity searching," Journal of Computer-Aided Molecular Design, vol.32, no.7, pp759-767, 2 Jul. 2018
- Tomoyuki Miyao, Jürgen Bajorath
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