In silico reaction screening
2022
Hokkaido University, Sapporo, Japan
Quantum chemical calculations are mainly regarded as a method for mechanistic studies in organic chemistry, whereas their use for the simulation of unknown reactions could greatly assist in reaction development. Here, the researchers report a strategy for developing multicomponent reactions on the basis of the results of computational reaction simulations. Using in silico methods involving quantum chemical calculations, they successfully developed a suite of 48 reactions that produce compounds potentially useful for novel drug development.
In silico reaction screening with difluorocarbene for N-difluoroalkylative dearomatization of pyridines
Tsuyoshi Mita, Satoshi Maeda
Added on: 11-25-2022
[1] https://www.nature.com/articles/s44160-022-00128-y[2] https://www.drugtargetreview.com/news/104483/novel-streamlined-screening-method-could-discover-new-horizons-in-chemical-reaction-design/?utm_source=Email+marketing&utm_medium=email&utm_campaign=DTR+-+Industry+Insight+-+Merck+ROW+-+Screening+-+19.08.22&utm_term=Screening+technique+could+accelerate+and+improve+mRNA+therapies&utm_content=https%3a%2f%2femails.drugtargetreview.com%2frussellpublishinglz%2f&gator_td=J%2bJpWM1OIfW0oERSocYm2BcH7UgU4BBGxucAOGOw0xSwn4FIe5jLnQVPX8SEopH12wlFZC46kDYKTmHOBeEXbf%2bSs%2bHIGQkpeep6cQhed1hhj1s0%2bEaPrN5pEgq%2fqm1l3BTxH4WKavbPr22og1GBc7PnQRF4M7tpCBJHxIpqvW0Sfhx7Mw8i1qihd80ywW%2bF%2fKC83HIW7pSEoKXpMH3s793jDjKymtXoHhc1LDG%2bNWzoZS%2f70Ih7SKsGF9h0t4un
