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Computer Aided Synthesis Planning

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5 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

805

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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

1,759

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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

1,300

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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

773

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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

1,222

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1

Citations