New Paper: Calculating and Optimizing Physicochemical Property Distributions of Large Combinatorial Fragment Spaces

Examining the similarity between interfaces of protein-protein complexes can provide valuable insights into protein functions and assist in drug discovery. Typically, tools that measure similarity focus on interactions between two protein interfaces. However, only one predicted interface is...

Drug discovery and design pose various challenges such as drug repurposing, analysis of protein-ligand and protein-protein complexes, ligand promiscuity studies, and function prediction. These challenges can be addressed through protein binding site similarity analysis.

Our newly introduced software...