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11 Docking ligands to proteins
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Published:November 1996
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Abstract
A docking method seeks to find ways of fitting two molecules together in favourable configurations. This simple goal is actively pursued because of its central role in two very practical areas of research: structure-based drug discovery and the molecular modelling of biological function. Sadly, our understanding of how molecules recognize one another is still rather poor. Both the importance of the field, and our limited grasp of its intricacies, have lead to a great number of proposals for solving what is often called ‘the docking problem.’ None of them is complete. For clarity’s sake, I will discuss ways to approach docking problems as if there was a right way, and we knew what we were doing. Sometimes there isn’t and we don’t. Buyer beware.
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