In Silico Prediction of Target-Inhibitor Interaction

For a long time people are trying to predict interactions of molecules. The base for this is always a 3D structure of both partners. Based on the increasing numbers of X-Ray structures of proteins with and without bounded molecules algorithms were developed to predict the target-inhibitor interaction based on known structures of proteins. The 3D structure of inhibitors may be based on known structures or even composed during the prediction process.In most cases the problem is to find a molecule that could inhibit the function of a protein. In a second step the structure of the "inhibitor" has to be optimized.There are a lot of limitations using these technics to find a usable inhibitor, as in real world experiments the inhibitor shall only inhibit this protein and not knock out others essential functions of the cell or, in case of medical applications the host organism.