Conformetrix Technology

Delivering biologically-relevant 3D information

Conformetrix can solve the dynamic 3D-conformations (or 4D-structure) of any organic molecule directly from experimental Nuclear Magnetic Resonance (NMR) data. This is a world-first capability and it impacts two key areas of drug discovery: hit identification and lead optimisation.

We start by measuring a vast amount of NMR data (e.g. NOESY, ROESY, RDC spectra) on unlabelled compounds under conditions that are as close as possible to physiological. This raw NMR data is then fed into our proprietary analytical software and the output is an accurate description of the complete dynamic behaviour of any molecule in 3D-space. This far surpasses what can be obtained from any existing technology [more], providing the residence time of each stable conformer and the entire range of movement a molecule undergoes in free solution (see insert to right).

Importantly, for every natural ligand we have analysed to date, the most populated conformers have represented the bioactive conformations of those molecules. What this means is that precise information on the structure of a protein's active site is encoded in the free solution structure of the ligands that bind that site.

This information can then be used to significantly improve hit identification and lead optimisation processes. It also frees rational discovery from its previous dependence on protein structure data; finally realising true ligand-based drug discovery.