As a computational medicinal chemistry group, we investigate the interactions between molecules and their targets while also exploring molecular structures, dynamics, and functions. We gain key insights into binding mechanisms and compound properties, behavior, and affinity by using a broad range of molecular modeling techniques. For example, molecular dynamics simulations allow us to track molecular behavior and interactions over time, which is essential for understanding binding efficiency and stability. Docking studies are integral to our work, including rigorous virtual screening studies to evaluate numerous compounds and select potential drug candidates. This computer-guided approach expedites the lead identification process, significantly reducing the time and resources required during the initial phases of drug discovery. Additional techniques in our lab include pharmacophore modeling, binding free energy calculations, property prediction, binding site prediction, homology modeling, and reverse docking. Our lab employs structure- and ligand-based methods to empower drug discovery efforts. Through collaborative work with teams of multidisciplinary backgrounds, we can further drive scientific discovery.