Knowledge-based pharmacophore generation and prediction of intermolecular interactions


SuperStar uses crystallographic information about non-bonded interactions to generate interaction maps within protein binding sites or around small molecules, i.e. it predicts ‘hot-spots’ where a chosen interaction type is particularly favorable.



SuperStar contour map of 4AAH (Methanol Dehydrogenase) binding site using the C=O probe (CSD data). The ligand acceptor groups correlate well with the areas of highest predicted propensity.

SuperStar generates these interaction maps by estimating the probability of an interaction between, for example, the protein and a probe (a small functional group such as methyl or carbonyl) based on how often the interaction has been observed in crystal structures.

SuperStar retrieves its data from IsoStar, CCDC's library of intermolecular interactions. IsoStar contains information about non-bonded interactions from both the CSD and the PDB. The interaction maps that SuperStar generates are therefore fully knowledge-based and all results can be traced back to experimentally observed geometries of interaction.