Reverse Synthesis Pathway: Exploration of the Synthesis of o-Formylbenzoic Acid Methyl Ester Based on Deep Retrosynthesis Analysis

Laiyu Zhao

doi:10.47297/wspbtsWSP2755-952109.20250401

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Reverse Synthesis Pathway: Exploration of the Synthesis of o-Formylbenzoic Acid Methyl Ester Based on Deep Retrosynthesis Analysis

Volume 4, Issue 1

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Reverse Synthesis Pathway: Exploration of the Synthesis of o-Formylbenzoic Acid Methyl Ester Based on Deep Retrosynthesis Analysis
Reverse Synthesis Pathway: Exploration of the Synthesis of o-Formylbenzoic Acid Methyl Ester Based on Deep Retrosynthesis Analysis
School of Pharmacy, China Pharmaceutical University, Nanjing, Jiangsu, 211198, China
Vol. 4, Issue 1, Pages: 46-54(2025)
Published：30 March 2025
DOI：10.47297/wspbtsWSP2755-952109.20250401
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Zhao Laiyu.Reverse Synthesis Pathway: Exploration of the Synthesis of o-Formylbenzoic Acid Methyl Ester Based on Deep Retrosynthesis Analysis[J].Biomedical Testing & Sensing,2025,04(01):46-54.
DOI：

Zhao Laiyu.Reverse Synthesis Pathway: Exploration of the Synthesis of o-Formylbenzoic Acid Methyl Ester Based on Deep Retrosynthesis Analysis[J].Biomedical Testing & Sensing,2025,04(01):46-54. DOI： 10.47297/wspbtsWSP2755-952109.20250401.

摘要

Abstract

The significance of deep learning in designing compound synthesis routes is increasingly recognized. We have adopted a novel framework for deep retrosynthesis reaction prediction based on byproducts (RPBP). This framework leverages byproduct information to systematically formulate synthetic routes for target molecules

optimizing feasibility and enhancing synthesis efficiency. By integrating byproduct prediction with reactant generation

RPBP outperforms traditional methods in predictive accuracy and is applied here to design an efficient synthesis route for o-formylbenzoic acid methyl ester.

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references

Corey, E. J.; Wipke, W. T. Computer-assisted design of complex organic syntheses: Pathways for molecular synthesis can be devised with a computer and equipment for graphical communication. Science. 1969, 166, 178-192.

Segler, M.; Preuß, M.; Waller, M. P. Towards ″alphachem″: Chemical synthesis planning with tree search and deep neural network policies. ArXiv. 2017, 1702, 00020.

Yingchao Yan, Yang Zhao, Huifeng Yao, Jie Feng, Li Liang, Weijie Han, Xiaohe Xu, Chengtao Pu, Chengdong Zang, Lingfeng Chen, Yuanyuan Li, Haichun Liu, Tao Lu, Yadong Chen, and Yanmin Zhang. RPBP: Deep Retrosynthesis Reaction Prediction Based on Byproducts. J. Chem. Inf. Model. 2023, 63, 5956-5970.

Huamin Wang, Jinhui Cai, Huawen Huang, and Guo-Jun Deng. Palladium-Catalyzed Phthalazinone Synthesis Using Paraformaldehyde as Carbon Source. Org. Lett. 2014, 16, 5324-5327.

Rosenmund, K. W. Chem. Ber. 1918, 51, 585–593 .

Du Chen, Liangxuan Xu, Yi Yu, Qinliang Mo, Xiaotian Qi, and Chao Liu. Triflylpyridinium Enables Rapid and Scalable Controlled Reduction of Carboxylic Acids to Aldehydes using Pinacolborane. Angew. Chem. Int. Ed. 2023, 62, e202215168.

Zhao, T.; Zhang, X.; Wang, S. Graphsmote: Imbalanced node classification on graphs with graph neural networks. In Proceedings of the 14th ACM international conference on web search and data mining. 2021, pp , 833-841.

Lin, T. Y.; Goyal, P.; Girshick, R.; He, K.; Dollár, P. Focal Loss for Dense Object Detection. IEEE Transactions on Pattern Analysis an Machine Intelligence. 2020, 42, 318-327.

Zhong, Z.; Song, J.; Feng, Z.; Liu, T.; Jia, L.; Yao, S.; Wu, M.;Hou, T.; Song, M. Root-aligned SMILES: a tight representation for chemical reaction prediction. Chem. Sci. 2022, 13, 9023-9034.

Vaswani, A.; Shazeer, N.; Parmar, N.; Uszkoreit, J.; Jones, L.; Gomez, A. N.; Kaiser, Ł.; Polosukhin, I. Attention is all you need. In Advances in neural information processing systems, 2017, Vol, 30.

Schneider, N.; Stiefl, N.; Landrum, G. A. What's What: The (Nearly) Definitive Guide to Reaction Role Assignment. J. Chem. Inf. Model. 2016, 56, 2336-2346.

Szymkuc,́S.; Gajewska, E. P.; Klucznik, T.; Molga, K.; Dittwald, P.; Startek, M.; Bajczyk, M.; Grzybowski, B. A. Computer-assisted synthetic planning: The end of the beginning. Angew. Chem., Int. Ed. 2016, 55, 5904-5937.

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