Scaffold Analysis | Statistical analysis of pre-selected scaffolds | Scaffold overlapping profiles finding | 'Common' scaffold detecting | Substructure searching

Created: 2018-10-25 08:58:22

This workflow performs an extraction and statistical analysis of Murcko scaffolds for compounds being active against (a) different target(s). Specifically, target-wise detection of Murcko Scaffolds in active versus inactive compounds, filtering steps by removing too generic scaffold (i.e., number of rings equals to one OR number of heteroatoms in a ring is zero or one), calculating the frequency of a particular scaffold which appears frequently in the active over inactive class, applying Fisher exact test and keeping only statistically significant scaffolds (p <= 0.05), overlapping scaffold profiles across different targets detection, scaffold clustering (using the Maximum Common Substructure as a measure of similarity), and substructure searching for the sake of 'common' scaffold enrichment is performed via this workflow.

 

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