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High-throughput discovery of chemical structure-polarity relationships combining automation and machine-learning techniques

  • Published:2022-12 Issue:12 Volume:8 Page:3202-3214
  • ISSN:2451-9294
  • Container-title:Chem
  • language:en
  • Short-container-title:Chem

Author:

Xu Hao,Lin Jinglong,Liu Qianyi,Chen Yuntian,Zhang Jianning,Yang Yang,Young Michael C.,Xu Yan,Zhang Dongxiao,Mo Fanyang

Funder

Inner Mongolia University

Peking University

National Natural Science Foundation of China

Publisher

Elsevier BV

Subject

Materials Chemistry,Biochemistry (medical),General Chemical Engineering,Environmental Chemistry,Biochemistry,General Chemistry

Reference24 articles.

1. Handbook of Thin-Layer Chromatography;Sherma,2003

2. QSAR without borders;Muratov;Chem. Soc. Rev.,2020

3. Holistic prediction of the pKa in diverse solvents based on a machine-learning approach;Yang;Angew. Chem. Int. Ed. Engl.,2020

4. DP4-AI automated NMR data analysis: straight from spectrometer to structure;Howarth;Chem. Sci.,2020

5. Holistic prediction of enantioselectivity in asymmetric catalysis;Reid;Nature,2019

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