The roles of computer-aided drug synthesis in drug development

被引：11

作者：

Jia, Pengfei ^{[1
,2
,3
]}

Pei, Junping ^{[3
]}

Wang, Guan ^{[3
]}

Pan, Xiaoli ^{[3
]}

Zhu, Yumeng ^{[3
]}

Wu, Yong ^{[1
,2
,3
]}

Ouyang, Liang ^{[1
,2
,3
]}

机构：

[1] Sichuan Univ, West China Sch Pharm, Dept Med Chem, Chengdu 610041, Peoples R China

[2] Sichuan Univ, West China Sch Pharm, Key Lab Drug Targeting, Educ Minist, Chengdu 610041, Peoples R China

[3] Sichuan Univ, West China Hosp, Canc Ctr, Innovat Ctr Nursing Res,Nursing Key Lab Sichuan Pr, Chengdu 610041, Peoples R China

来源：

GREEN SYNTHESIS AND CATALYSIS | 2022年 / 3卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Computer -aided drug development; Computer -aided drug synthesis; Retrosynthetic analysis; Reaction prediction; Automated synthesis; FINGERPRINT SIMILARITY SEARCH; DEEP NEURAL-NETWORKS; DEVELOPMENT KIT CDK; SOURCE [!text type='JAVA']JAVA[!/text] LIBRARY; CONTINUOUS-FLOW; ARTIFICIAL-INTELLIGENCE; NOVO GENERATION; DESIGN; PREDICTION; MOLECULES;

D O I：

10.1016/j.gresc.2021.11.007

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：11 / 24

页数：14

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