Initial Compound Selection and Diversity Assessment

In the initial phase of compound selection, the strategy was to select compounds that filled diversity voids . Diversity voids are defined as regions of a chemistry space that are not populated with compounds from the PRCC. It should be noted, however, that regions of chemistry space might not be populated by molecules of interest in drug design or, for that matter, by molecules of any type since chemistry space is, in general, sparse. 

Although the number of cells in chemistry space is large, the hyper volume of each individual cell is also very large. Thus, compounds within a given cell may be quite similar or quite dissimilar. The latter could occur, for example, for compounds located 

This ensures that new regions of chemistry space are given precedence, which extends the scope of coverage of chemistry space. 

This allows identification of the most structurally diverse molecules contained in a set of compounds [19]. In the present application, it allows one to eliminate compounds that are highly similar to those previously selected. 

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