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Based on the types of fragments observed and fragmentation patterns found, we propose detailed mechanisms for protein backbone cleavage and side chain dissociation in EDD.
Table 4 lists the spatial extent of various types of fragments (interior, perforated, edge, transitional and patch forests).
Fig. 4 The scaled distributions of molecular weight for nine types of fragments found in the 12 datasets.
We define two types of fragments, rigid moieties and flexible linkers; each unique fragment is accompanied by the connectivity information.
Our fragment approach differs, however, in using different types of fragments, as well as by a different method to calculate fragment contributions.
We analyzed diversity of pollen transported by pollinators and the pollination niche overlap among plants in both types of fragments with general and generalized linear mixed models.
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Thus, the structures in Maybridge may be more diverse, which needs to be explored by other types of fragment representations.
The first five types of fragment representations were generated by using the Generate Fragments component in Pipeline Pilot 8.5 (PP 8.5) [20].
The other two types of fragment presentations, Murcko frameworks and Scaffold Tree, characterize molecular scaffolds, and they can represent the whole structural features for compounds in a library.
In the other five types of fragment presentations, three of them belong to ring systems, including rings, ring assemblies and bridge assemblies.
For the 12 standardized subsets, the fragments based on seven types of fragment representations, including ring assemblies, bridge assemblies, rings, chain assemblies, Murcko frameworks, RECAP fragments and Scaffold Tree scaffolds, were generated.
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