The SiMAp research group has studied biomolecules from several approaches, evaluating their physicochemical and biological properties. Protein and receptors are the main targets for bioactive ligands - both natural compounds and synthesized molecules. Special attention is focused on Environmental Health evaluating emerging contaminants and their impact on biochemical pathways. The group members apply experimental and theoretical tools to understand the biological behavior of molecules at various levels, including in silico, in vitro, and in vivo assays. The SiMAp group involves researchers from the Federal Universities of Minas Gerais, and Amazonas - UFMG and UFAM - Brazil.