PLIFs in Flare can rapidly identify common interaction patterns between ligands and proteins. By capturing diverse interaction types, PLIF clustering enables direct comparison across different protein-ligand complexes and facilitates identification of shared binding features.
PLIFs capture key molecular interactions, such as hydrogen bonds, hydrophobic contacts, salt bridges, and encode them as a numerical fingerprint. Each element of the fingerprint corresponds to a specific type of interaction with a specific residue in the binding site.
PLIF clustering enables rapid comparison of ligands based on their interaction profiles with target proteins. It also enables the identification of key interaction patterns associated with strong binding affinity, helping prioritize ligands that replicate these interactions for further optimization.
