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A generative neural network based on a hetero-encoder model for de novo design of potential anticancer drugs: application to Bcr-Abl tyrosine kinase

https://doi.org/10.37661/1816-0301-2023-20-3-7-20

Abstract

Objectives. The problem of developing a generative hetero-encoder model for computer-aided design of potential inhibitors of Bcr-Abl tyrosine kinase, an enzyme whose activity is the pathophysiological cause of chronic myeloid leukemia, is being solved.

Methods. A generative hetero-encoder model was designed based on the recurrent and fully connected neural networks of direct propagation. Training and testing of this model were carried out on a set of chemical compounds containing 2-arylaminopyrimidine, which is present as the main pharmacophore in the structures of many small-molecule inhibitors of protein kinases.

Results. The developed neural network was tested in the process of generating a wide range of new molecules and subsequent analysis of their chemical affinity for Bcr-Abl tyrosine kinase using molecular docking methods.

Conclusion. It is shown that the developed neural network is a promising mathematical model for de novo design of small molecules which are potentially active against Bcr-Abl tyrosine kinase and can be used to develop effective broad-spectrum anticancer drugs.

For citations:


Karpenko A.D., Vaitko T.D., Tuzikov A.V., Andrianov A.M. A generative neural network based on a hetero-encoder model for de novo design of potential anticancer drugs: application to Bcr-Abl tyrosine kinase. Informatics. 2023;20(3):7-20. (In Russ.) https://doi.org/10.37661/1816-0301-2023-20-3-7-20

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ISSN 1816-0301 (Print)
ISSN 2617-6963 (Online)