Theoretical 3d Databases

Experimental databases such as the CSD are extremely valuable sources of information, but for most compounds no crystal structure is available. There is also an increasing need to evaluate virtual compounds - structures that could be synthesised (e.g. using combinatorial chemistry) but which have not yet been made. Even when experimental data is available, this usually provides just a single conformation of the molecule which will not necessarily correspond to the active conformation; most molecules have a number of conformations accessible to them. It is thus desirable to include mechanisms for taking the conformational space of the molecules into account during 3D database searching.

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