APPLICATION OF ADMETlab-3.0 FOR PREDICTION OF PHARMACOKINETICS AND TOXICITY OF CHEMICAL COMPOUNDS IN THE EDUCATIONAL PROCESS

Abstract

In the modern conditions of development of pharmaceutical chemistry and computer modeling, the most important task is to assess the pharmacokinetic and toxicological properties of chemical compounds at the early stages of their development. This article discusses the use of the ADMETlab-3.0 tool in the educational process of bachelor's and master's chemistry students to predict the key ADME parameters (absorption, distribution, metabolism, excretion) and toxicity of potential drug molecules. The aim of the study is to analyze the effectiveness of using ADMETlab-3.0 in teaching bachelor's and master's students, as well as to assess its role in the formation of practical skills in working with computer modeling tools. The objectives include developing a practical guide for students on the use of the platform, testing its capabilities and analyzing the impact on the educational process. Research methods include computer modeling, analysis of predicted ADME/Tox parameters, student surveys and studying their satisfaction with training. A step-by-step guide to working with the platform, sample tasks, and recommendations for integrating ADMETlab-3.0 into educational programs are presented. The results showed that the use of ADMETlab-3.0 contributes to the development of analytical skills, data interpretation, and critical thinking in students. The questionnaire confirmed a high level of satisfaction, but revealed the need for additional structured materials. The theoretical significance of the study lies in demonstrating the capabilities of digital tools in education, and the practical significance lies in developing a methodology for integrating them into the educational process. ADMETlab-3.0 is a powerful tool that simplifies the assessment of the pharmacokinetic properties of compounds and facilitates the training of specialists in the field of computational chemistry.