Predictive deep learning models for environmental properties: the direct calculation of octanol–water partition coefficients from molecular graphs-Reference-Cited by-同舟云学术

Predictive deep learning models for environmental properties: the direct calculation of octanol–water partition coefficients from molecular graphs

Published:2019 Issue:16 Volume:21 Page:4555-4565
ISSN:1463-9262
Container-title:Green Chemistry
language:en
Short-container-title:Green Chem.

Author:

Wang Zihao¹²³⁴,Su Yang¹²³⁴^ORCID,Shen Weifeng¹²³⁴^ORCID,Jin Saimeng¹²³⁴^ORCID,Clark James H.⁵⁶⁷⁸^ORCID,Ren Jingzheng⁹¹⁰⁴,Zhang Xiangping¹¹¹²¹³¹⁴¹⁵^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering

2. Chongqing University

3. Chongqing 400044

4. People's Republic of China

5. Green Chemistry Centre of Excellence

6. University of York

7. York YO105D

8. UK

9. Department of Industrial and Systems Engineering

10. The Hong Kong Polytechnic University

11. Beijing Key Laboratory of Ionic Liquids Clean Process

12. CAS Key Laboratory of Green Process and Engineering

13. Institute of Process Engineering

14. Chinese Academy of Sciences

15. Beijing

Abstract

A deep learning approach coupling the Tree-LSTM network and back-propagation neural network for predicting the octanol–water partition coefficient.

Funder

National Natural Science Foundation of China

Fundamental Research Funds for the Central Universities

Publisher

Royal Society of Chemistry (RSC)

Subject

Pollution,Environmental Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/GC/C9GC01968E

Reference78 articles.

1. Green chemistry: today (and tomorrow)

2. CHEM21 selection guide of classical- and less classical-solvents

3. Acid-catalysed carboxymethylation, methylation and dehydration of alcohols and phenols with dimethyl carbonate under mild conditions

4. DFT and experimental analysis of aluminium chloride as a Lewis acid proton carrier catalyst for dimethyl carbonate carboxymethylation of alcohols

5. Challenges in the development of bio-based solvents: a case study on methyl(2,2-dimethyl-1,3-dioxolan-4-yl)methyl carbonate as an alternative aprotic solvent

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