MCRs by their nature open up a huge space of possible products. Powerful chemoinformatic tools are necessary to navigate this space. Based on profound expertise in this field of chemistry Priaxon has enumerated over one billion of MCR-accessible compounds pre-filtered for PPI relevance. Proprietary tools have been developed to make this huge database searchable. Choosing the right set of descriptors is crucial for the task. Priaxon uses topological torsions, pharmacophores and further proprietary descriptors for high-throughput virtual screening.
Typical applications in medicinal chemistry are drug design or scaffold hopping projects. Here computational work can start either from known ligands, target information or a combination of both. By applying a succession of application specific similarity measures, filters and 3D docking, suitable structures are extracted from the database. The most promising candidates are then refined by conventional molecular modeling with input from molecular dynamics simulations. Since the input of structures has already been based on straightforward preparative accessibility and PPI-relevance the selected molecules can then be synthesized with high success rates and subjected to biological testing.
In addition to the established PriaXplore® drug discovery workflow, Priaxon has designed a novel extended fragment approach: Fragment plus®.
The combination of both methods represents a validated drug discovery platform to solve the challenging problems of finding small molecule modulators for this future target class, not only in oncology but over a large field of indications.








PriaXplore® is a toolbox consisting of several chemoinformatics methods and concepts especially designed for the application in the field of identifying new potential inhibitors of PPIs.

CAVEMAN is a fast and robust algorithm used to identify potential binding sites of protein targets.

ALLCAVEMAN is a robust algorithm used to identify potential allosteric binding sites of protein targets inspired by Eyrisch & Helms, J Comp Aid Mol Des 2009, 23, 73-86.

DPSM is a molecular 3D-descriptor used to encode geometry and properties of molecules in space.

GFP is simultaneously a molecular and a pharmacophor 3D-descriptor used to encode characteristic relations of atomic properties in space.

TOTO is a molecular 2D-descriptor introduced by NILAKANTAN (Nilakantan R., J. Chem. I n j Comput. Sci. 1987, 27, 82-85) used to encode molecular topology.