The SiMAp research group has studied biomolecules from several approaches, evaluating their physicochemical and biological properties. Proteins and receptors are the primary targets for bioactive ligands, including both natural compounds and synthetic 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 comprises researchers from the Federal Universities of Minas Gerais and Amazonas, UFMG and UFAM, Brazil.