Solution

Relibase+
Relibase+ is an enhanced commercial version of Relibase. It offers all the features of the online version of the program, with the added ability to generate proprietary databases of protein-ligand complexes and subject them to the same searches alongside the PDB confidentially on the users' own hardware. As a result Relibase+ is a powerful tool for the investigation of binding site interactions in individual complexes and trends through series of complexes, in publicly available data and proprietary data. Additional features in Relibase+ include:

  • Protein-protein interaction searching.
  • Detailed analysis of superimposed binding sites.
  • Improved and enhanced treatment of hitlists.
  • Crystal packing module enabling detailed investigation of crystallographic packing effects around ligand binding sites.
  • WaterBase data module for deriving, storing and handling a set of descriptors for every water molecule, including an energy score and characterisation of its local environment.
  • Reliscript, a command-line interface to Relibase+ which allows access to PDB data and Relibase+ search methods from within the Python scripting environment.
  • CavBase, a program for detection of unexpected similarities amongst protein cavities (e.g. active sites) that share little or no sequence homology.

Relibase
Relibase is freely available online for academic users and features:

  • An intuitive web-based user interface
  • A fast database search engine
  • Standard text searching
  • 2D substructure searching
  • 3D protein-ligand interaction searching
  • Similarity searching for ligands
  • Automatic superposition of related binding sites to compare ligand binding modes, water positions, ligand-induced conformational changes, etc.
  • Clear 3D visualisation using the embedded AstexViewer​

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