Ligand Based

Ligand-based drug design uses information about known active molecules to discover new drug candidates with similar properties. Current research focuses on developing advanced machine learning models, including generative models like transformers and graph neural networks, to efficiently explore chemical space and generate novel molecules with desired 3D shapes and binding affinities. These efforts leverage both 2D and 3D molecular representations, with a growing emphasis on incorporating 3D protein-ligand interactions to improve the accuracy and efficiency of drug discovery. The ultimate goal is to accelerate the drug development process by identifying promising drug candidates more quickly and cost-effectively.