Drug Design and Computational Organic Chemistry

Our group applies various computational chemistry methods to explain the potential mechanism of action, identify new pharmacological compounds, or optimize the properties of promising compounds. To achieve these goals, we use various available molecular modeling methods such as molecular docking, similarity search, 3D-QSAR, pharmacophore modeling, and molecular dynamics to identify new successful compounds. On the other hand, Quantum chemistry tools are used to understand the different phenomena that occur at the experimental level, seeking understanding at the atomic level of organocatalytic reactions, fluid dynamics or magnetic phenomena.