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Organic Chemistry

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computer assisted synthesis planning

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3 results in Keywords: computer assisted synthesis planning

Organic Chemistry

A generally applicable quantitative reactivity model for nucleophilic aromatic substitution built from simple descriptors

Jingru Lu, Irina Paci, David Leitch

Version 1 posted 19 July 2022

896

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Organic Chemistry

Reinforcing the Supply Chain of COVID-19 Therapeutics with Expert-Coded Retrosynthetic Software

Yingfu Lin, Zirong Zhang, Babak Mahjour, Di Wang, Rui Zhang, Eunjae Shim, Andrew McGrath, Yuning Shen, Nadia Brugger, Rachel Turnbull, Shashi Jasty, Sarah Trice, Tim Cernak

Version 1 posted 07 August 2020

2,235

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9

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Theoretical and Computational Chemistry

Quantitative Interpretation Explains Machine Learning Models for Chemical Reaction Prediction and Uncovers Bias

David Peter Kovacs, William McCorkindale, Alpha Lee

Version 1 posted 08 October 2020

539

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