Structure based virtual screening

For projects with structural information for the protein target, docking may be the best choice of virtual screening methodology. For more information on this topic see GOLD.

Ligand based virtual screening

In the absence of three-dimensional structures of potential drug targets, ligand-based drug design is one of the most popular approaches for drug discovery and lead optimisation. Pharmacophore modelling is a widely used tool in ligand-based drug design and can provide predictive models suitable for the design of novel compounds.

A pharmacophore model can be generated by superposing a set of active molecules that are known to bind to the same target, and it is assumed they have the same binding mode. Common chemical features are extracted that are essential for their bioactivity. Such a model can then be used to virtually screen libraries of compounds with the aim of identifying potential new binders of the target of interest.

 Our knowledge-driven virtual screening workflow allows you to:

  • Produce experimentally realistic ensembles of conformers using our CSD-driven Conformer Generator
  • Generate your pharmacophore from known binders using the improved Ligand Overlay application
  • Screen your virtual library using the Field-Based Ligand Screener in the CSD Python API

These applications are available to users of CSD-Discovery and CSD-Enterprise.

Assessment of a Cambridge Structural Database-driven overlay program. I. Giangreco, T. S. G. Olsson, J. C. Cole, M. J. Packer, J. Chem. Inf. Model., 2014, 54 3091-3098, DOI: 10.1021/ci500509y