At the heart of Prosarix's technology is ProtoDiscovery™, an advanced computational drug discovery platform for use in the identification and optimisation of small molecule ligands to specific targets. The platform contains a number of applications that can be used independently or as part of a workflow for either structure-based or ligand-based projects.
ProtoDiscovery™ contains three structure-based technologies:
- ProtoScore™ - a fast scoring function for protein-ligand interaction energy prediction;
- ProtoScreen™ - a robust virtual screening application; and
- ProtoBuild™ - an advanced and versatile small molecule de novo design tool.
ProtoDiscovery™ contains two ligand-based technologies:
- ProtoShapeES™ - a screening technology for the identification of novel compounds based on the electrostatic and/or molecular shape fields of a query molecule; and
- ProtoClassify™ - an application that uses 2D pharmacophore features to profile compounds.
To support any computational screening work Prosarix has assembled and maintains the PCD, a virtual compound library:
- ProtoDiscovery™ Compound Database (PCD) - a non-redundant set of commercially available compounds, currently >5 million entries, that have been pre-screened for drug-likeness and diversity.
Other ProtoDiscovery™ tools include:
- ProtoLink™ - a de novo design linking program employing exhaustive search algorithms; and
- ProtoLib™ - a program enabling the enumeration of virtual libraries in a structural context using an exhaustive search algorithm.
These tools, together with other industry standard applications such as the Chemical Computing Group’s MOE software, enable Prosarix to operate a significant computational resource for both in-house operations and external projects.