PREDICTION OF THE BIOTRANSFORMATION TIME OF ORGANIC COMPOUNDS BY THE EXAMPLE OF AVERMECTINS
Currently, the spread of the SARS-CoV-2 coronavirus is a signi f cant problem for all of humanity. One of the promising agents for the f ght against the SARS-CoV-2 coronavirus is ivermectin, which is a complex of semisynthetic derivatives of natural avermectins that have been effectively used in medicine and agriculture for many years as antiparasitic drugs. However, experimental data on the ecotoxicological assessment of individual avermectins are still very small. In this regard, the purpose of this study was to develop a mathematical model that would allow for a reliable prediction of the biotransformation ability of natural and semi-synthetic avermectins, as well as to identify the structural fragments of molecules that most affect the manifestation of this property. The basis for the construction of the model was a structurally heterogeneous set represented by an organic compound with experimental values of the biotransformation half-life (KmHL). Using the web platform OCHEM (https://ochem.eu), in which the calculation of PyDescriptor descriptors and the Random Forest method, Transformer-CNN are implemented, a satisfactory (R 2test = 0.81) Quantitative Relationship Structure - Activity (QSAR) model was developed. The calculations showed that the biotransformation of natural avermectins in f sh occurs on average faster than semisynthetic ones. In addition, structural fragments that increase and decrease the rate of biotransformation have been identi f ed.