Modelagem Molecular: Uma Ferramenta para o Planejamento Racional de Fármacos em Química Medicinal

Abstract

MOLECULAR MODELING: A TOOL FOR RATIONAL DRUG DESIGN IN MEDICINAL CHEM- ISTRY. The molecular basis of modern therapeutics consist in the modulation of cell function by the interaction of microbioactive molecules as drug cells macromolecules structures. Molecular modeling is a computational technique developed to access the chemical structure. This methodol- ogy, by means of the molecular similarity and complementary paradigm, is the basis for the com- puter-assisted drug design universally employed in pharmaceutical research laboratories to obtain more efficient, more selective, and safer drugs. In this work, we discuss some methods for molecu- lar modeling and some approaches to evaluate new bioactive structures in development by our research group