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In Journal of chemical information and modeling ; h5-index 0.0

Synthesis planning is the process of recursively decomposing target molecules into available precursors. Computer-aided retrosynthesis can potentially assist chemists in designing synthetic routes; however, at present, it is cumbersome and cannot provide satisfactory results. In this study, we have developed a template-free self-corrected retrosynthesis predictor (SCROP) to predict retrosynthesis using transformer neural networks. In the method, the retrosynthesis planning was converted to a machine translation problem from the products to molecular linear notations of the reactants. By coupling with a neural network-based syntax corrector, our method achieved an accuracy of 59.0% on a standard benchmark data set, which outperformed other deep learning methods by >21% and template-based methods by >6%. More importantly, our method was 1.7 times more accurate than other state-of-the-art methods for compounds not appearing in the training set.

Zheng Shuangjia, Rao Jiahua, Zhang Zhongyue, Xu Jun, Yang Yuedong

2019-Dec-24