SARS-CoV-19 virus, discovered in December 2019, has caused severe consequences during last months. The curation of this virus has posed a difficult problem to scientists and doctors all over the world.

Despite the fact that there are millions of compounds possessing biological activity, it is a puzzling task to predict those, which will show activity against SARS-CoV-19 virus. Even if all scientists around the world decided to analyze those substances one by one, it would take years to discover potential candidates.

The solution to this issue is to utilize computational techniques to assess binding abilities of compounds recorded in chemical databases to active sites of the coronavirus. Computationally selected compounds can be furtherly tested in real conditions. Following that, the compounds confirming estimated activities are given the right to proceed to clinical trials.

Theoretical assessment of the desired activity for large number of compounds using computational technique is called virtual screening. Scientific field dealing with the development of the methods for virtual screening is called chemoinformatics.

One of the main goals of chemoinformatics is to build a statistical model relating a chemical structure to physical and chemical properties of substances using machine learning and artificial intelligence algorithms, as well as, to use this model for prediction of properties of new compounds. These methods guide experimentalists in discovery of novel molecules with desired properties and help to save time, as well as, human and material resources. The constant increase in the amounts of chemical information and the actual need for their analysis implies the importance of development of chemoinformatics for the future, and this, in turn confirms future significant contribution of this scientific discipline to the development of scientific and industrial objects.

Shamkhal Baybekov, author of the article is currently 2nd year master student at “Complex Systems Chemistry” program at University of Strasbourg. He receives scholarship from the Faculty of Chemistry. Shamkhal earned his bachelor degree at Baku Engineering University and intends to continue his PhD at Strasbourg University.