Understand the 3D shape and relationships of your active molecules and how they are involved in binding even when you don’t have structural information for your target
Working from just a few 2D structures of known active ligands, FieldTemplater (a component of Flare) generates a series of conformations that the ligands might adopt at physiological conditions. It analyzes these conformations to find sets that show a high molecular field similarity (and hence have similar shape/binding properties). Where all the ligands with a common activity align well, it provides a reliable hypothesis of the bioactive conformation. The similarities and differences in the sets provide further insights into how active ligands bind to a common active site.
In cases such as GPCRs, ion channels and novel targets where the target’s structure is unavailable, FieldTemplater is the best way to reconstruct the bioactive conformation of the ligands, giving simple and easy to interpret results.
Generate bioactive conformation hypotheses using electrostatic and shape features of molecules in absence of protein X-ray data
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