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Page 1
Scaffold-Retained Structure Generator to Exhaustively Create Molecules in an Arbitrary Chemical Space.
J Chem Inf Model. 2022 May 9;62(9):2212-2225. doi: 10.1021/acs.jcim.1c01130. Epub 2022 Feb 21.
J Chem Inf Model. 2022.
PMID: 35187931
De novo drug design based on patient gene expression profiles via deep learning.
Yamanaka C, Uki S, Kaitoh K, Iwata M, Yamanishi Y.
Yamanaka C, et al. Among authors: kaitoh k.
Mol Inform. 2023 Aug;42(8-9):e2300064. doi: 10.1002/minf.202300064. Epub 2023 Aug 21.
Mol Inform. 2023.
PMID: 37475603
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TRIOMPHE: Transcriptome-Based Inference and Generation of Molecules with Desired Phenotypes by Machine Learning.
Kaitoh K, Yamanishi Y.
Kaitoh K, et al.
J Chem Inf Model. 2021 Sep 27;61(9):4303-4320. doi: 10.1021/acs.jcim.1c00967. Epub 2021 Sep 16.
J Chem Inf Model. 2021.
PMID: 34528432
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Automatic generation of functional peptides with desired bioactivity and membrane permeability using Bayesian optimization.
Fukunaga I, Matsukiyo Y, Kaitoh K, Yamanishi Y.
Fukunaga I, et al. Among authors: kaitoh k.
Mol Inform. 2024 Apr;43(4):e202300148. doi: 10.1002/minf.202300148. Epub 2024 Feb 19.
Mol Inform. 2024.
PMID: 38182544
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Prediction of the Health Effects of Food Peptides and Elucidation of the Mode-of-action Using Multi-task Graph Convolutional Neural Network.
Fukunaga I, Sawada R, Shibata T, Kaitoh K, Sakai Y, Yamanishi Y.
Fukunaga I, et al. Among authors: kaitoh k.
Mol Inform. 2020 Jan;39(1-2):e1900134. doi: 10.1002/minf.201900134. Epub 2019 Nov 28.
Mol Inform. 2020.
PMID: 31778042
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Novel Electrotopological Atomic Descriptors for the Prediction of Xenobiotic Cytochrome P450 Reactions.
Kaitoh K, Kotera M, Funatsu K.
Kaitoh K, et al.
Mol Inform. 2019 Oct;38(10):e1900010. doi: 10.1002/minf.201900010. Epub 2019 Jun 12.
Mol Inform. 2019.
PMID: 31187601
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Design, Synthesis and Biological Evaluation of Novel Nonsteroidal Progesterone Receptor Antagonists Based on Phenylamino-1,3,5-triazine Scaffold.
Kaitoh K, Nakatsu A, Mori S, Kagechika H, Hashimoto Y, Fujii S.
Kaitoh K, et al.
Chem Pharm Bull (Tokyo). 2019;67(6):566-575. doi: 10.1248/cpb.c19-00094.
Chem Pharm Bull (Tokyo). 2019.
PMID: 31155562
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