Network Variants for Analyzing Target-Ligand Interactions
Ye Hu, Jürgen Bajorath · ACS symposium series · 2016
The systematic exploration of target-ligand interactions is the central theme of chemogenomics and also a focal point of chemical informatics. Large-scale interaction analysis is predominantly carried out on the basis of compound activity data and target annotations, rather than three-dimensional structures of target-ligand complexes. This is the case because the structural knowledge base is still much smaller than the volume of available compound activity data. Rationalizing details of target-ligand interactions is an integral part of the drug design process. Compound activity data implicitly encode target-ligand interactions, from which single- or multi-target structure-activity relationships (SARs) can be deduced. The compound-centric approach to systematically mining target-ligand interactions, elucidating SAR patterns across different targets, and identifying key compounds is supported by graphical methods, in particular, molecular networks. This chapter focuses on a discussion of network variants that have been designed for specific applications in target-ligand interaction analysis.