DrugscoreMapsvisualizing similarities in protein-ligand interactions
Oliver Koch, Gerd Neudert, Gerhard Klebe · Chemistry Central Journal · 2009
A new approach will be presented that graphical evaluate Drugscore Fingerprints [1] using emergent self-organizing maps (ESOMs) [2] for clustering of binding geometries to identify similarities among protein-ligand interactions in data sets of protein-ligand poses. The result of the clustering shows a landscape of valleys and mountains and is easy to interpret. Similar binding geometries are clustered together within a valley surrounded by mountains. Colouring of the data points based on DrugscoreCSD ranks [3] or known affinity data reveals additional information.