Similarity and diversity analysis

Chemical structure and property prediction (including drug-likeness) Molecular similarity and diversity analysis Compound or library design and optimization Database mining... 

Similarity and diversity analysis provides another way to filter a virtual library. As discussed in Section 6.2, the size of a library can be reduced by selecting a subset of compounds that are similar to a lead. Similarity can be assessed using topological descriptors, putative pharmacophores, molecular fields or a number of other methods. Often in the early stages of a project there is no lead molecule. In these cases it has become common practice to utilize computational methods to select a diverse set of compounds from a large virtual library. If a compound from the diverse set exhibits activity, then other similar compounds from the library are synthesized and tested. 

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