2D structure alignment

Sep 21, 2023

Viewing a series of compounds aligned in 2D is important when analysing structure-activity relationships. Differences in structure are easier to identify, and it can help you explore key parts of the structure that influence activity and other properties. 

Using the structure alignment tool in StarDrop, you’re able to define a substructure to perform a rigid alignment of molecules in the data set. By consistently aligning data sets with multiple scaffold chemotypes, visualisation of functional group variations around a common scaffold and SAR elucidation is facilitated.      

 Watch the video below for a demonstration of this feature in action.