Computational Chemical Synthesis Analysis and Pathway Design

  title={Computational Chemical Synthesis Analysis and Pathway Design},
  author={Fan Feng and Luhua Lai and Jianfeng Pei},
  booktitle={Front. Chem.},
With the idea of retrosynthetic analysis, which was raised in the 1960s, chemical synthesis analysis and pathway design have been transformed from a complex problem to a regular process of structural simplification. This review aims to summarize the developments of computer-assisted synthetic analysis and design in recent years, and how machine-learning algorithms contributed to them. LHASA system started the pioneering work of designing semi-empirical reaction modes in computers, with its… CONTINUE READING
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