Computational Analysis of Synthetic Planning:Past and Future

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.

The roles of computer-aided drug synthesis in drug development

With the improvements in computer computing ability,data accumulation and rapid algorithm development,the integration of artificial intelligence(AI)and drug synthesis has been accelerated,significantly improving the design and synthesis of drug molecules.Recently,data-driven computer-aided synthesis tools have been quickly and widely applied in retrosynthetic analysis,reaction prediction and automated synthesis,which can effectively accelerate the process of drug discovery and development and improve the quality of designed and synthesized drug molecules.Here,we review the development and applications of computer-aided synthesis technology and introduce recent advances in computer-aided drug development from three aspects:computer-aided drug design,computer-aided drug synthesis route design and computer-aided intelligent drug synthesis machines.Furthermore,the challenges and opportunities of computer-aided drug synthesis technology are discussed.