Eliminating Transition State Calculations for Faster and More Accurate Reactivity Prediction in Sulfa-Michael Additions Relevant to Human Health and the Environment

[Image: see text] Fast and accurate computational approaches to predicting reactivity in sulfa-Michael additions are required for high-throughput screening in toxicology (e.g., predicting excess aquatic toxicity and skin sensitization), chemical synthesis, covalent drug design (e.g., targeting cyste...

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Detalles Bibliográficos
Autores principales: Townsend, Piers A., Farrar, Elliot H. E., Grayson, Matthew N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9352231/
https://www.ncbi.nlm.nih.gov/pubmed/35936424
http://dx.doi.org/10.1021/acsomega.2c03739

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9352231/
https://www.ncbi.nlm.nih.gov/pubmed/35936424
http://dx.doi.org/10.1021/acsomega.2c03739

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