Computer-aided synthesis planning(CASP)integrates intuition of chemists and reliability of computers.As an in-between of unique creativities of human beings and unparalleled calculational capability of computers,CASP ...Computer-aided synthesis planning(CASP)integrates intuition of chemists and reliability of computers.As an in-between of unique creativities of human beings and unparalleled calculational capability of computers,CASP has become an important tool used in academic and industrial research.With explosion of novel chemical reactions,increasing of computer performance,and revolution of algorithms,CASP will play more significant roles in the synthetic chemistry field,inspiring novel and highly efficient syntheses of natural products and drug candidates.In this article,we review the progress in computational analysis of synthetic planning from rule-based programs(e.g.,LHASA and SECS)in the early stage to machine learning(e.g.,neural networks and seq2seq methods)in more recent years.展开更多
基金support from the NSFC of China(21925106)Sichuan University(2020SCUNL204)for Dr.Bo Liu and Zhuang Wang.Dr.Wenhan Zhang is not supported by any funding.
文摘Computer-aided synthesis planning(CASP)integrates intuition of chemists and reliability of computers.As an in-between of unique creativities of human beings and unparalleled calculational capability of computers,CASP has become an important tool used in academic and industrial research.With explosion of novel chemical reactions,increasing of computer performance,and revolution of algorithms,CASP will play more significant roles in the synthetic chemistry field,inspiring novel and highly efficient syntheses of natural products and drug candidates.In this article,we review the progress in computational analysis of synthetic planning from rule-based programs(e.g.,LHASA and SECS)in the early stage to machine learning(e.g.,neural networks and seq2seq methods)in more recent years.
