Integrated Biomolecular Profiling and Mechanism Evaluation (IBProME): A Computational Method for Analyzing the Biological Properties and Mechanisms of Action of High-Value Molecules

The study of high-value molecules, such as biomolecules or compounds with exceptional biological or physicochemical properties, requires integrated, predictive, and rigorously scientific approaches. This article presents an innovative computational method, called Integrated Biomolecular Profiling and Mechanism Evaluation (IBProME), designed to comprehensively analyze the biological properties and mechanisms of action of the molecule's activity. This approach is based on the integration of several complementary computational tools, including quantum chemistry, in silico toxicology, biological activity prediction, and molecular docking. The combination of these techniques allows for the development of a comprehensive molecular profile, the prediction of biological behaviors, and the anticipation of interactions with specific targets. It also provides complementary information to existing experiments, thus contributing to their interpretation and understanding of observed activities. This methodological framework represents a significant advancement in the predictive analysis of the biological properties of molecules, facilitating the discovery of new therapeutic and industrial applications.