Rational Approaches to Targeted Polypharmacology: Creating and Navigating Protein-ligand Interaction Networks

Many successful drugs bind to and modulate multiple targets in vivo. Successfully navigating protein-ligand polypharmacology will be a crucial and increasingly utilized component of pharmaceutical research. As publicly available databases of ligand activity values continue to grow in size and quality, infrastructure is needed to enable scientists to create and interact with these networks to fuel hypothesis-driven science. While most of the individual tools for creating this infrastructure exist, effectively connecting the data to the network to the scientist is very much a work in progress. Standards for publishing network data are also important to facilitate the analysis and comparison of networks from different research groups using different methods.