Russian researchers try to use neural networks to develop new drugs

Release date: 2017-03-15

Researchers from the Russian Mail.ru Group, Insilico Medicine, and the Moscow Institute of Physics and Technology attempted to use neural networks to develop new drugs for the first time. They tried to teach the neural network to "think" and create new molecular structures to create new and promising pharmaceutical ingredients. The findings were published in the journal Оncotarget.

At present, humans know that there are hundreds of millions of substances composed of inorganic molecules, and only a small amount of these substances are used in medicine. For example, pharmacologists continue to conduct research on aspirin that has been used for many years to produce new drugs by partially altering the molecular structure of aspirin, reducing its side effects or improving its efficacy.

How to screen out the substances with curative effect from hundreds of millions of substances? Researchers at Insilico Medicine and Moscow Institute of Physics and Technology began experimenting with neural networks in early 2016. As the research progressed, researchers have not only screened drug components through neural networks, but also tried to teach neural networks to create The new molecular structure creates new effective pharmaceutical ingredients.

The researchers used a competitive automatic coding framework, which is an extension of a new way of deep learning in the network, that is, using the molecular structure of known therapeutic effects as a learning aid, and inputting the molecular structure information of these known therapeutic effects into the neural network. After the neural network has learned a large amount of such molecular structure information, the neural network begins to automatically attempt to generate molecular structures.

Source: Ministry of Science and Technology

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