Protein-ligand docking is a useful tool to find new lead compounds and to get ideas of important interactions between the ligands and the target especially in the early drug design phases. Using virtual screening, a very large (virtual) database can be docked with almost negligible time and financial demand and the most prominent hits can then be tested experimentally. Besides a reasonable description of the interactions in the complex using state-of-the-art scoring functions, it has become evident that the preparation of the structures used in docking is of almost equivalent importance.
In this workshop, we will discuss criteria for generating an optimal screening library and how to perform the structure preparation using SPORES including the generation of different protonation states, tautomers, and stereoisomers. These will then be docked using the PLANTS software and the results will analyzed to find leads for experimental testing and further optimization by derivatization.
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