List of Available Datasets
There are many datasets to facilitate the development of AI-based scoring function. One of the major limitations in the existing datasets is that they are often limited to crystal structures of the protein-ligand complex, despite the widely accepted role of protein flexibility in molecular recognition. To overcome this limitation, we have employed molecular dynamics simulation to capture the conformational changes in the protein-ligand complex, thereby helping in accurate prediction of binding affinity through Molecular Mechanics with Poisson-Boltzmann and Surface Area Method (MM-PBSA). Another key feature of our dataset is the availability of detailed interaction profiles from different energy components like Electrostatic, Van der Waals, Polar, and Non-polar solvation energies that could help in the optimization of desired components during AI-based drug designing studies. At present, our group has calculated binding affinities for 5000 protein-ligand complexes and we are already focusing on building a more diverse, unique, and effective dataset.