Computational protein design target structures

The first point to consider is to ascertain if the hit (or the lead) that has to be optimized is relevant to a computer-aided design. If the X-ray three-dimensional structure of the target protein is already described, it becomes possible to match the different candidate molecules with the target structure and eliminate those which evidently are too bulky or which possess an inadequate geometry. A similar situation occurs if a nonexperimental three-dimensional model of the target is available (see Chapters 24, 26 and 27). 

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