Conformetrix Technology

Conformetrix delivers biologically-relevent 3D information

Conformetrix proprietary technology provides experimentally-derived solution-phase 3D and 4D (dynamic) structural data which far surpasses what can be obtained from any existing experimental contemporary technology [more]. With no recourse to electrostatics or Van der Waals calculations, generated structures are wholly experimental.

Combining NMR and novel algorithms, the detailed 4D dynamic information provides the residence time of each stable confomer and illustrates the range of movement a molecule undergoes in biologically-relevant solution. This provides valuable insight for medicinal and computational chemists, for example by facilitating fast conformational focussing and thus allowing tailoring of molecules to adopt desired conformations, such as that of the natural ligand.

Derived information can be used to great advantage in rational discovery of drugs. Conformetrix technology has been demonstrated with several classes of biologically-relevant chemistry, including therapeutic molecules such as ACE-inhibitors and antibiotics and natural ligands such as peptides and carbohydrates.

3D information facilitates molecular design processes

Due to the vast conformational space of even small compounds exhibiting only a few rotatable bonds, molecular design is especially challenging without knowledge of the 3D structure of the chemistry of interest. The scale of the problem (assuming each rotatable bond is incremented systematically by 30 degrees) is illustrated below.

Sources of 3D information molecular design processes

The principal sources of experimentally-derived structural data for contemporary computer aided molecular design (CAMD) processes (of the type illustrated below) are X-ray crystallography and state-of-the-art NMR.

Their main caveat is that neither provides quantitative insight into conformational flexibility. Theoretically-derived 3D data, obtained by way of computational chemistry methods such as conformational search algorithms, classical molecular dynamics or monte carlo simulated annealing or automated structure generators, are widely accessible although often uncertain. Conformetrix structures have been quantitatively compared with structural data from these alternative experimental and theoretical sources and found to out-perform the market alternatives. Learn more ...