SUPERSTAR

Predicting Protein-Ligand Interactions Using Experimental Data

SuperStar is a program for generating maps of interaction sites in proteins or around small molecules using experimental information about intermolecular interactions i.e. it predicts 'hot-spots' where a chosen interaction type is particularly favourable.
SuperStar generates these interacyion 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) basen on how often the interaction has been observed in crystal structures.
The interaction maps that SuperStar generates are therefore fully knowledge-based.

SuperStar retrieves its data from IsoStar, CCDC's interaction database. IsoStar contains information about non-bonded interactions from both the Cambridge Structural Database (CSD) and the Protein Data Bank (PDB).

SuperStar features:

Fast generation of maps (less than 1 minute per binding site)
Use of either CSD or PDB data
Metal coordination data
A choice of interfaces via Hermes or SYBYL
Expert command-line interface
Built-in cavity detection that selects residues automatically
Knowledge-based approach: all results can be traced back to experimentally observed geometries of interaction
Application of parameterised Gaussian functions for speeding up calculations
Choice of 14 CSD probes and 6 PDB probes selected for diversity and data availability (including a water probe)
Visualisation through 3D maps, Connolly surfaces, scatterplots, and pharmacophore fitting points

Information from IsoStar can be
projected onto the binding site
and displayed as a scatterplot,
similar to IsoStar.

More information about SuperStar can be found at the CCDC site.