Fragment-derived candidates

Table 7.2 Clinical and preclinical candidates derived from fragments...

Once a database of candidate molecules has been prepared, it may be desirable to select a diverse set of molecules. Diversity algorithms are designed to select sets of molecules in such a way that the chemical space from which they have been extracted is sampled democratically.1291 Molecules are represented in this space using molecular descriptors and dissimilarity between them is quantified using metrics derived from the value of the descriptors. In terms of descriptors that have been used for fragment molecules,... 

Testing of hypothesis is necessary if the ontcome of the construction phase is not uniqne. The program PREDICTOR consists of a series of production rules defining the theoretical behavior of a compound in the mass spectrometer. These rules are applied to each candidate strncture prodncing a hypothetical mass spectrum, which is compared to the experimental mass spectrnm. The rules used for the prediction phase are similar to those in the construction phase but are more generic. They use a proposed structure to derive potential fragmentation patterns. 

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