To study the effects of toxicants on a living organism and the selection of effective antidotes,
studies are usually carried out in vivo or at least in vitro, which is a very laborious and costly process.
In addition, such studies are not always possible because of ethical considerations. Experiments on living
creatures in the most countries are very strictly regulated by law. To eliminate or at least drastically
reduce the number of in vivo experiments, it is necessary to use a special apparatus of mathematical
modeling. Based on this, the mathematical modeling's technique of the intermolecular interactions
process of cell membrane molecules with toxicants and antidotes to them is proposed in the paper. The
main idea of the work is to study the formation's process of stable bonds of toxicants' molecules and
antidotes with molecules of the cell membrane components , by identifying the active centers of this
interaction. It uses specially created algorithms for constructing the structure of a conglomerate of two
molecules, analysis and evaluation of the formation of a hydrogen bond between them. For this purpose,
systems analysis, quantum chemical calculations, and modular programming are used to calculate the
properties of individual molecules and the conglomerate as a whole. All received information is stored
in specially designed databases. For a more visual presentation of the results, an original scheme for
displaying the signatures of blocked active centers of the cell membrane for the antidotes in question
has been proposed. The method of computer modeling outlined in the article allows a targeted search
for antidotes to a given toxicant by creating a list ranked by the degree of effectiveness of antidotes.
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