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. 2022 Aug 12;65(16):11404–11413. doi: 10.1021/acs.jmedchem.2c01004

Table 1. Definitions for the Various Groups of Fragments Used in This Analysis.

group of fragments definition
top 100 the 100 most informative fragments, as determined using the fragment ranking methods; also can be described as the most functionally diverse selection of fragments
remaining minimum fragments not in the top 100 that still form novel interactions and are thus within the minimum number of fragments to form all interactions from the original screen
remaining bound fragments not in the top 100 that have bound one or more protein targets
redundant fragments that have bound to one or more protein targets yet do not form any novel interactions
never bound fragments that have never been observed to bind a protein target
structurally diverse sets of fragments that have been selected to be functionally diverse using MACCS similarity
random sets of randomly selected fragments