Huggins Lab Target Ligandability Database
The ligandability of a protein is the relative ease or difficulty of developing a small molecule that can inhibit the protein in vitro. Ligandability is a prerequisite for druggability; the relative ease or difficulty of developing a small molecule that can effectively modulate the protein in-vivo. There are many complex pharmacodynamic and pharmacokinetic factors that influence druggability but not ligandability. Ligandability is thus easier to predict and still a useful concept.
In the lab, we predict protein target ligandability using a structure-based molecular simulation method implemented in the Solvaware suite. We identify ligand binding hotpots based on clusters of hydration sites at the protein surface. This allows us to predict the ideal location and shape of an inhibitor for a particular protein, as well as predict the ligandability of a set of proteins to inform target selection. The results are collated in a database, which can be searched or browsed below:
Search a family, protein or PDB file to get started