In Silico database screening and docking

Tools and expertise are readily available to conduct virtual screening, docking to a receptor site, identifying novel core structures/molecules and designing focused libraries.

Docking and in silico screening give insight as to how and which small molecules bind to the target.

Homology modelling

Homology modeling helps to predict the 3-D structures for proteins, when the structures have not yet been solved. A homology model can be derived from the primary sequence of a protein, using the 3-D structures of other homologous proteins.

3D image visualisation

An unparalleled powerful 3-D Reality center provides a venue for discussing complex structure-based projects with group members, collaborators and/or visitors for productive discussions.

You are welcome to schedule time with us for use of our staffed facility

X-ray Crystallography

We can work with your preferred structural biologists to develop the 3-D structures of your target protein. Alternatively, we can recommend excellent structural biologists with whom we have collaborated with previously.

In silico equipment

Hardware/Software tools

  • 400 core Linux server+ 44 processor Onyx
  • 4 workstations
  • Movie-screen size (1.6×3.4 m2) HD stereo visualization system
  • 100 TB storage
  • Software tools for drug discovery, image processing, stats and visualization (Sybyl, Gaussian, Spartan, GOLD, Amber, Amira, Comsol, IDL, Matlab)
  • 1200 sq ft of dedicated area and highly secure network/data access