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The roles of computer-aided drug synthesis in drug development

Authors :
Pengfei Jia
Junping Pei
Guan Wang
Xiaoli Pan
Yumeng Zhu
Yong Wu
Liang Ouyang
Source :
Green Synthesis and Catalysis, Vol 3, Iss 1, Pp 11-24 (2022)
Publication Year :
2022
Publisher :
KeAi Communications Co. Ltd., 2022.

Abstract

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.

Details

Language :
English
ISSN :
26665549
Volume :
3
Issue :
1
Database :
Directory of Open Access Journals
Journal :
Green Synthesis and Catalysis
Publication Type :
Academic Journal
Accession number :
edsdoj.b84f48a330134d02b66505156470f43a
Document Type :
article
Full Text :
https://doi.org/10.1016/j.gresc.2021.11.007