Opening book details…
Can I read ‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space on EtoBox?
‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space by Amol Thakkar; Nidhal Selmi; Jean-Louis Reymond; Ola Engkvist; Esben Jannik Bjerrum is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.
What is ‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space about?
Ring systems in pharmaceuticals, agrochemicals, and dyes are ubiquitous chemical motifs. While the synthesis of common ring systems is well described and novel ring systems can be readily and computationally enumerated, the synthetic accessibility of unprecedented ring systems remains a challenge. "Ring Breaker" uses a data-driven approach to enable the prediction of ring-forming reactions, for which we have demonstrated its utility on frequently found and unprecedented ring systems, in agreement with literature syntheses. We demonstrate the performance of the neural network on a range of ring fragments from the ZINC and DrugBank databases and highlight its potential for incorporation into computer aided synthesis planning tools. These approaches to ring formation and retrosynthetic disconnection offer opportunities for chemists to explore and select more efficient syntheses/synthetic routes.
Who reads ‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space?
It is typically read by researchers, students, and practitioners in Biochemistry, Genetics and Molecular Biology.
- Author
- Amol Thakkar; Nidhal Selmi; Jean-Louis Reymond; Ola Engkvist; Esben Jannik Bjerrum
- Publisher
- American Chemical Society; American Chemical Society (ACS) (ISSN 0022-2623)
- Published
- 2020
- Language
- EN
- Field
- Biochemistry, Genetics and Molecular Biology (Life Sciences)