Reduced Graphs as Descriptors of Bioactivity
Overview
Background: Bioactivity Profiles
Limitations of Bioactivity Profiles
Examples of Bioactivity Descriptors
Reduced Graphs
RGs as Descriptors of Bioactivity
Types of Reduced Graphs
Ring/Feature Reduced Graphs
Example R/F Reduced Graphs
Aromatic/Feature Reduced Graphs
Example Ar/F Reduced Graphs
Labelling Nodes
Hierarchy of RGs
Performance Measures
Activity classes extracted from WDI
Estrogens + 3500 WDI
Enrichment Factors
Target Results I
Target Results II
Estrogens: Unique RG hits
Dopaminergics: Unique RG hits
Antihistamines : Unique RG hits
Average Results
Conclusions
Acknowledgements
Email: v.gillet@sheffield.ac.uk
Home Page: http://panizzi.shef.ac.uk/cisrg/val/home.html