Molecular Design Learned from the Natural Product Porphyra-334: Molecular Generation via Chemical Variational Autoencoder versus Database Mining via Similarity Search, A Comparative Study
Yuki Harada, Makoto Hatakeyama, Shuichi Maeda, Qi Gao, Kenichi Koizumi, Yuki Sakamoto, Yuuki Ono, and Shinichiro Nakamura, ACS Omega 2022, 7, 10, 8581–8590
DOI: https://doi.org/10.1021/acsomega.1c06453
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Yuki Harada, Makoto Hatakeyama, Shuichi Maeda, Qi Gao, Kenichi Koizumi, Yuki Sakamoto, Yuuki Ono, and Shinichiro Nakamura, ACS Omega 2022, 7, 10, 8581–8590
DOI: https://doi.org/10.1021/acsomega.1c06453
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Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network
T Nikolaienko, O Gurbych, M Druchok, J Comp Chem 43, (2022) 10, 728-739.
DOI: https://doi.org/10.1002/jcc.26831
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T Nikolaienko, O Gurbych, M Druchok, J Comp Chem 43, (2022) 10, 728-739.
DOI: https://doi.org/10.1002/jcc.26831
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A computer-aided drug design approach to discover tumour suppressor p53 protein activators for colorectal cancer therapy
Rui P.S. Patrício, Paula A. Videirab, Florbela Pereira, Bioorganic & Medicinal Chemistry 53, 116530 (2022).
DOI: https://doi.org/10.1016/j.bmc.2021.116530
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Rui P.S. Patrício, Paula A. Videirab, Florbela Pereira, Bioorganic & Medicinal Chemistry 53, 116530 (2022).
DOI: https://doi.org/10.1016/j.bmc.2021.116530
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Computational methods on food contact chemicals: Big data and in silico screening on nuclear receptors family
Pietro Cozzini; Francesca Cavaliere; Giulia Spaggiari; Gianluca Morelli; Marco Riani, Chemosphere 292 (2022) 133422.
DOI: https://doi.org/10.1016/j.chemosphere.2021.133422
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Pietro Cozzini; Francesca Cavaliere; Giulia Spaggiari; Gianluca Morelli; Marco Riani, Chemosphere 292 (2022) 133422.
DOI: https://doi.org/10.1016/j.chemosphere.2021.133422
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De Novo Molecular Design with Chemical Language Models
Grisoni, F., Schneider, G., Artificial Intelligence in Drug Design (2022).
DOI:
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Grisoni, F., Schneider, G., Artificial Intelligence in Drug Design (2022).
DOI:
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A chemical kinetic mechanism for combustion and flame propagation of CH2F2/O2/N2 mixtures
Donald R. Burgess Jr., Valeri I. Babushok, Jeffrey A. Manion, Int. J. Chem. Kinet. 61 (2021)
DOI: https://doi.org/10.1002/kin.21549
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Donald R. Burgess Jr., Valeri I. Babushok, Jeffrey A. Manion, Int. J. Chem. Kinet. 61 (2021)
DOI: https://doi.org/10.1002/kin.21549
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A potential role of nitric oxide in postharvest pest control: A review
S.J.Granella, T.R.Bechlin; D.Christa; S.R.M.Coelho, J Saudi Soc Ag Sci (2021).
DOI: https://doi.org/10.1016/j.jssas.2021.12.002
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S.J.Granella, T.R.Bechlin; D.Christa; S.R.M.Coelho, J Saudi Soc Ag Sci (2021).
DOI: https://doi.org/10.1016/j.jssas.2021.12.002
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Using deep neural networks to explore chemical space
Martin Vogt, Expert Opinion on Drug Disc (2021).
DOI: https://doi.org/10.1080/17460441.2022.2019704
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Martin Vogt, Expert Opinion on Drug Disc (2021).
DOI: https://doi.org/10.1080/17460441.2022.2019704
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