**8. Conclusion**

Modern molecular modelling techniques are remarkable tools in the search for potentially novel active agents by helping to understand and predict the behaviour of molecular systems, having assumed an important role in the development and optimisation of leading compounds. Moreover, current information on the 3D structure of proteins and their functions provide a possibility of understanding the relevant molecular interactions between a ligand and a target macromolecule. Although improvements are still needed in the techniques used, they have been shown to be invaluable in structure–activity relationship research.

On the basis of the current improved level of understanding of molecular recognition and the widespread availability of target structures, it is reasonable to assume that computational methods will continue to aid not only the design and interpretation of hypothesis-driven experiments in disease research, but also the fast generation of new hypotheses.
