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Organic Chemistry

Working Paper

Data-driven automatic synthesis planning: Synthesis routes of S-Zanubrutinib identified with CDI CASP

Zhen Guo, Akihiro Takada, Alexei Lapkin

Version 1 posted 03 December 2024

175

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Theoretical and Computational Chemistry

Working Paper

Path Toward High-Throughput Synthesis Planning via Performance Benchmarking

Brandon Walker, Nathan Miller, Brett Yang, Dhatri V. L. Penna, Sridhar Vuyyuru, Jeyaraman Soundararajan, Ilia Vorontcov, Andrew Girvin, Amin Mannaa, Maya Choudhury, Hailey Fox, Mihir Bafna, Eduardo Luiggi Lopez, Hugo Hernandez, Jennifer King, Thierry Masquelin, Samuel G. Michael, Alexander G. Godfrey, Gergely Zahoránszky-Kőhalmi

Version 1 posted 12 August 2024

210

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Catalysis

Working Paper

RetroBioCat: Computer-Aided Synthesis Planning for Biocatalytic Reactions and Cascades

William Finnigan, Lorna J. Hepworth, Nicholas J. Turner, Sabine Flitsch

Version 1 posted 30 June 2020

1,310

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1

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Theoretical and Computational Chemistry

Working Paper

A Transformer Model for Retrosynthesis

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 02 May 2019

1,333

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1

Citations

Theoretical and Computational Chemistry

Working Paper

‘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

1,852

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Chemical Engineering and Industrial Chemistry

Working Paper

Retrosynthesis Prediction using Grammar-based Neural Machine Translation: An Information-Theoretic Approach

Vipul Mann, Venkat Venkatasubramanian

Version 2 posted 26 August 2021

893

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Theoretical and Computational Chemistry

Working Paper

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

Amol Thakkar, Veronika Chadimova, Esben Jannik Bjerrum, Ola Engkvist, Jean-Louis Reymond

Version 1 posted 30 September 2020

851

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2

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Refine Search

7 results in Computer aided synthesis planning in Keywords: Computer aided synthesis planning

Data-driven automatic synthesis planning: Synthesis routes of S-Zanubrutinib identified with CDI CASP

Path Toward High-Throughput Synthesis Planning via Performance Benchmarking

RetroBioCat: Computer-Aided Synthesis Planning for Biocatalytic Reactions and Cascades

A Transformer Model for Retrosynthesis

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

Retrosynthesis Prediction using Grammar-based Neural Machine Translation: An Information-Theoretic Approach

Retrosynthetic Accessibility Score (RAscore) - Rapid Machine Learned Synthesizability Classification from AI Driven Retrosynthetic Planning

7 results in Keywords: Computer aided synthesis planning