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6 results in Keywords: Computer aided synthesis planning

Theoretical and Computational Chemistry

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

819

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2

Citations

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

1,782

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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

1,258

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1

Citations

Chemical Engineering and Industrial Chemistry

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

Vipul Mann, Venkat Venkatasubramanian

Version 2 posted 26 August 2021

830

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Theoretical and Computational Chemistry

A Transformer Model for Retrosynthesis

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 02 May 2019

1,315

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1

Citations

Theoretical and Computational Chemistry

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

134

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