ABSTRACT
Computational modeling methods overtook mechanical models, allowing to point out physical and chemical properties in order to predict most stable conformations, and in medicine and pharmacy the most bioactive compounds. In the 60s, computers were introduced in chemistry in order to explain, model, and elucidate chemical reactions and phenomena. Afterwards, computational chemistry was developed with studies of quantitative structure-activity/property relationships to predict physical, chemical, biological and environmental data of chemicals. Traditional chemical modeling methods tend to lose effectiveness due to the increasing complexity of chemical processes. Models based on agents are dynamic, with interactions between agents in terms of sharing information, knowledge, and tasks. This system to be working, the following steps should be undertaken: to classify the characteristics of a chemical process; to define the modeling elements; to point out the semantics and to represent graphical each modeling element; to show the practical relevance over a real chemical process.
