Drug design

Drug design

PharmaInformatic has developed novel algorithms that support our scientists in generating reliable and accurate models. Complex molecular patterns have been related with specific biological activity of molecules. The use of pharmacophores, 3D superposition or similarity analysis helped us to detect these distinct molecular patterns.

We can model the biological activity of new molecules by using 3D-structures of experimentally defined drug targets (rule based docking, de novo design).

Our rule based docking approach uses deceptively simple rules and methods, which enormously reduce the calculation time in comparison to molecular mechanics or quantum mechanic calculations. Our approach is able to treat all atoms of each target as flexible, e.g. free movement is allowed.

The Protein database (PDB) contains more than 40.000 entries of molecular structures. More than 34.000 have been obtained by X-ray crystallography; about 6.000 were determined by nuclear magnetic resonance (NMR). Half of them have been determined in the last five years.

The Protein database gives unique information about the interaction between drugs and biomolecules, which all have been integrated into PharmaInformatic´s technology platform.

Our methods in structure based drug design are integrated into our platform technology and can be part of our expert systems. This allows target specific compound selection, what can support your current compound selection process.