PROPRIEDADES QUIMICO-QUANTICAS EMPREGADAS EM ESTUDOS DAS RELACOES ESTRUTURAATIVIDADE

摘要

In this work we show that structure-activity relationship studies are of great importance in modern chemistry and biochemistry. In order to obtain a significant correlation, it is crucial that appropriate descriptors be employed. Thus, quantum chemical calculations are an attractive source of new molecular descriptors which can, in principle, express all the electronic and geometric properties of molecules and their interactions with the biological receptor.