Structure-based drug design is a process of developing new medicines by analyzing the 3D structure of a specific target (proteins or other macromolecules that are involved in diseases) and then designing a drug that specifically binds to the target. The idea is to computationally design a molecule that fits perfectly into the specific binding site of the target, thereby blocking its activity or altering its function in a way that can help treat the disease. By using computer modeling and other advanced techniques, one can predict how a drug molecule will interact with the target and make modifications to the molecule to optimize its effectiveness. This approach is often used for the discovery for potent ligands. However, it is still prune to the prediction of false positive and false negatives, thus hampering its success.

The overall research goal of the Brenk group is to improve methods used for structure-based drug design and to apply these methods to design inhibitors for enzymes with biological relevance. A key point in our research is the interplay of theoretical and experimental methods.

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