Using structural information for the creative design of molecules

Computer methods for molecular design have been steadily accumulating for several years. These methods use structural information from two major sources: the structures of known potent compounds and the structure of a target binding site. It is now possible to design compounds entirely using a de novo computer program [1], although it is more common for computer programs to be used to assist design by scientists. It is this latter process that will be discussed in this chapter.

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