TY - GEN
T1 - Single-step Retrosynthesis via Reaction Center and Leaving Groups Prediction
AU - Zhu, Jiajun
AU - Hong, Binjie
AU - Lan, Zixun
AU - Ma, Fei
N1 - Publisher Copyright:
© 2023 IEEE.
PY - 2023
Y1 - 2023
N2 - Retrosynthesis aims to break down desired molecules into accessible building blocks in a systematic manner. However, current template-based retrosynthesis approaches face limitations due to a fixed set of training templates, hindering their ability to discover new chemical reactions. To overcome this challenge, we present a novel retrosynthesis prediction framework that can generate new chemical templates beyond the training set. This innovative approach has demonstrated superior performance compared to previous template-based methods. Additionally, we propose a method to improve atomic mapping accuracy by matching the maximum common subgraph of the reaction center and leaving group in the retrosynthetic template. This enhancement effectively increases the precision of atomic mapping settings.
AB - Retrosynthesis aims to break down desired molecules into accessible building blocks in a systematic manner. However, current template-based retrosynthesis approaches face limitations due to a fixed set of training templates, hindering their ability to discover new chemical reactions. To overcome this challenge, we present a novel retrosynthesis prediction framework that can generate new chemical templates beyond the training set. This innovative approach has demonstrated superior performance compared to previous template-based methods. Additionally, we propose a method to improve atomic mapping accuracy by matching the maximum common subgraph of the reaction center and leaving group in the retrosynthetic template. This enhancement effectively increases the precision of atomic mapping settings.
UR - http://www.scopus.com/inward/record.url?scp=85183320567&partnerID=8YFLogxK
U2 - 10.1109/CISP-BMEI60920.2023.10373295
DO - 10.1109/CISP-BMEI60920.2023.10373295
M3 - Conference Proceeding
AN - SCOPUS:85183320567
T3 - Proceedings - 2023 16th International Congress on Image and Signal Processing, BioMedical Engineering and Informatics, CISP-BMEI 2023
BT - Proceedings - 2023 16th International Congress on Image and Signal Processing, BioMedical Engineering and Informatics, CISP-BMEI 2023
A2 - Zhao, XiaoMing
A2 - Li, Qingli
A2 - Wang, Lipo
PB - Institute of Electrical and Electronics Engineers Inc.
T2 - 16th International Congress on Image and Signal Processing, BioMedical Engineering and Informatics, CISP-BMEI 2023
Y2 - 28 October 2023 through 30 October 2023
ER -