Other tools

At AI|ffinity, we create and fine-tune a suite of advanced computational tools designed to streamline complex processes such as protein-ligand structure prediction through homology modeling, docking pose analysis, and analog library generation via deep learning. Our tools also assist in specialized operations like entropy calculation and long molecular dynamics (MD) simulations. The latter proves crucial in unraveling intricate interactions between small molecules or peptides and proteins over extended timescales, or in understanding how ligand or peptide binding/unbinding induces large domain movements. We've successfully automated these procedures, enabling us to efficiently process hundreds of protein-ligand or protein-peptide complexes in a high-throughput manner.