CADD

Today the in silico simulation of molecular ligand-target interactions is a mainstay in the successful development of new drug candidates is. This technology leads to the possibility to narrow down the field of potential molecular inhibitor shapes which represent the most promising configurations and conformations (called poses) in relation to the target geometry.
There are several ways for the computer aided development of new drug candidates. If the structure of the target is resolved by X-ray or NMR but no information exist about its inhibition the identification of the molecular interaction area (i.g. active site of a protein), the calculation of its pharmacophore and the subsequent screening of ligand databases with millions of compounds and their consequent docking will give the best results. If no structure of the target exists the first step has to be the calculation of its homology model by reference to the nearest related macromolecule. There also could be the situation that different inhibitors are described in the literature which enable a similarity search in specific databases. Special protein targets show conformational changes of their amino acid site chains during the ligand binding. Likewise the ligand could be flexible and adjust its molecular shape in dependence of the environment. The calculation of this molecular dynamic leads to a more realistic picture of very sophisticated ligand-target interactions.
Our CADD unit owns the professional knowledge for different areas of computer-aided drug design. We are able to find the most realistic heads which will be the basis for their further development by our Medicinal Chemistry Unit.