USE OF COMPUTER SOFTWARE IN PRECLINICAL PHARMACOLOGICAL RESEARCH: NEW APPROACHES TO MODELING AND REDUCING EXPERIMENTAL BURDEN

Abstract

Currently, the role of modern digital technologies in preclinical pharmacological research has increased. Software for molecular modeling, including docking, molecular dynamics, and QSAR analysis tools, is reviewed, enabling early virtual screening and selection of promising compounds. Particular attention is paid to programs for predicting pharmacokinetics and toxicity, which provide assessment of ADMET profiles and improve the accuracy of experimental planning. The importance of digital predictions for optimizing dose selection prior to studies in animal models is emphasized, thereby contributing to risk reduction and a decrease in experimental burden. Existing challenges in integrating digital platforms into laboratory practice are noted, including the need for algorithm validation, infrastructure adaptation, and researcher training.