Molecules can take different spatial forms (comfort) and each has unique properties. Modern methods, especially in large molecules, do not always find all possible options.
Researchers from the Institute of Organic Chemistry, named after Zelinsky Ras and Moscow State University. Lomonosov presented a method that combines quantum chemistry and machine education. It helps to find missing forms only in 20-30 attempts.
The algorithm uses the bayanian approach – in particular, it can work with a small amount of data that is generally beneficial in chemistry that experiments are usually expensive and complex.
The method was tested on 60 molecules, including peptides and medical compounds. In 24 cases, he found new forms until 28, which the Crest system did not notice – one of the most reliable ones today.
Source: Ferra
I am a professional journalist and content creator with extensive experience writing for news websites. I currently work as an author at Gadget Onus, where I specialize in covering hot news topics. My written pieces have been published on some of the biggest media outlets around the world, including The Guardian and BBC News.
