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Biological and Medicinal Chemistry

(3)

Chemical Engineering and Industrial Chemistry

(2)

Organic Chemistry

(4)

Theoretical and Computational Chemistry

(4)

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Working Paper

(5)

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Over 3 years

(5)

Keywords

retrosynthetic analysis

Authors

5 results in Keywords: retrosynthetic analysis

Theoretical and Computational Chemistry

CompRet: A Comprehensive Recommendation Framework for Chemical Synthesis Planning with Algorithmic Enumeration

Ryosuke Shibukawa, Shoichi Ishida, Kazuki Yoshizoe, Kunihiro Wasa, Kiyosei Takasu, Yasushi Okuno, Kei Terayama, Koji Tsuda

Version 1 posted 14 May 2020

704

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Theoretical and Computational Chemistry

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 3 posted 21 April 2020

1,835

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Organic Chemistry

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

Tsuyoshi Mita, Yu Harabuchi, Satoshi Maeda

Version 1 posted 09 January 2020

745

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Theoretical and Computational Chemistry

Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks

Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu, Yuedong Yang

Version 1 posted 03 July 2019

805

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Theoretical and Computational Chemistry

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 27 September 2019

1,238

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