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Solution-Phase DNA-Compatible Pictet-Spengler Reaction Aided by Machine Learning Building Block Filtering

文献类型：期刊论文

作者Li, Ke5; Liu, Xiaohong1,2,3,6; Liu, Sixiu3,4; An, Yulong5; Shen, Yanfang5; Sun, Qingxia5; Shi, Xiaodong5; Su, Wenji5; Cui, Weiren5; Duan, Zhiqiang3,4
刊名ISCIENCE
出版日期2020-06-26
卷号23期号:6页码:104
DOI10.1016/j.isci.2020.101142
通讯作者Zheng, Mingyue(myzheng@simm.ac.cn) ; Peng, Xuanjia(peng_xuanjia@wuxiapptec.com) ; Lu, Xiaojie(xjlu@simm.ac.cn)
英文摘要The application of machine learning toward DNA encoded library (DEL) technology is lacking despite obvious synergy between these two advancing technologies. Herein, a machine learning algorithm has been developed that predicts the conversion rate for the DNA-compatible reaction of a building block with a model DNA-conjugate. We exemplify the value of this technique with a challenging reaction, the Pictet-Spengler, where acidic conditions are normally required to achieve the desired cyclization between tryptophan and aldehydes to provide tryptolines. This is the first demonstration of using a machine learning algorithm to cull potential building blocks prior to their purchase and testing for DNA-encoded library synthesis. Importantly, this allows for a challenging reaction, with an otherwise very low bur block pass rate in the test reaction, to still be used in DEL synthesis. Furthermore, because our protocol is solution phase it is directly applicable to standard plate-based DEL synthesis.
WOS关键词DISCOVERY ; TECHNOLOGY ; CHEMISTRY ; LIBRARIES ; SELECTION ; DESIGN
资助项目National Natural Science Foundation of China[81773634] ; National Natural Science Foundation of China[21877117] ; National Natural Science Foundation of China[91953203] ; National Natural Science Foundation of China[21907105] ; National Science & Technology Major Project Key New Drug Creation and Manufacturing Program, China[2018ZX09711002] ; National Science & Technology Major Project Key New Drug Creation and Manufacturing Program, China[2018ZX09711002-005] ; Chinese Academy of Sciences[XDA12050201] ; Chinese Academy of Sciences[XDA12040330] ; Chinese Academy of Sciences[XDA12050405] ; Shanghai Commission of Science and Technology[18431907100]
WOS研究方向Science & Technology - Other Topics
语种英语
出版者CELL PRESS
WOS记录号WOS:000548210600004
源URL[http://119.78.100.183/handle/2S10ELR8/292031]  
专题新药研究国家重点实验室
通讯作者Zheng, Mingyue; Peng, Xuanjia; Lu, Xiaojie
作者单位1.ShanghaiTech Univ, Sch Life Sci & Technol, Shanghai, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, 555 Zuchongzhi Rd, Shanghai 201203, Peoples R China
3.Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China
4.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, 501 Haike Rd,Zhang Jiang Hitech Pk, Shanghai 201203, Peoples R China
5.WuXi AppTec, DNA Encoded Lib Platform, 288 Fute Zhong Rd, Shanghai 200131, Peoples R China
6.ShanghaiTech Univ, Shanghai Inst Adv Immunochem Studies, Shanghai, Peoples R China
推荐引用方式
GB/T 7714		 Li, Ke,Liu, Xiaohong,Liu, Sixiu,et al. Solution-Phase DNA-Compatible Pictet-Spengler Reaction Aided by Machine Learning Building Block Filtering[J]. ISCIENCE,2020,23(6):104.
APA Li, Ke.,Liu, Xiaohong.,Liu, Sixiu.,An, Yulong.,Shen, Yanfang.,...&Lu, Xiaojie.(2020).Solution-Phase DNA-Compatible Pictet-Spengler Reaction Aided by Machine Learning Building Block Filtering.ISCIENCE,23(6),104.
MLA Li, Ke,et al."Solution-Phase DNA-Compatible Pictet-Spengler Reaction Aided by Machine Learning Building Block Filtering".ISCIENCE 23.6(2020):104.

入库方式： OAI收割

来源：上海药物研究所

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