As a computational medicinal chemistry group, our primary focus is to investigate the interactions of molecules with their targets while also exploring molecular structures, dynamics, and functions. Using computational models and simulations, we gain critical insights about molecular binding and strategies for fine-tuning potency. We operate using multiple molecular modeling techniques. For instance, we use molecular dynamics simulations to trace the movements and interactions of molecules over time. This examination is vital to understanding a compound's binding behavior and efficiency to its target. Docking studies are an integral part of our work. We also conduct rigorous virtual screenings, carefully evaluating numerous compounds to 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 that we utilize in our lab include pharmacophore modeling, binding free energy calculations, properties prediction, binding site prediction, homology modeling, and reverse docking. Our lab employs structure- and ligand-based methods to empower drug discovery endeavors. Through collaborative work with teams of multidisciplinary backgrounds, we can further drive scientific discovery.