FieldTemplater™

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 electrostatic and shape similarity (and hence have similar 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 experimental information about the target protein structure is unavailable, FieldTemplater is the best way to reconstruct the bioactive conformation of the ligands, giving simple and easy to interpret results.

• Identify the best binding model for the target of interest from just 2-3 active compounds, without needing a protein structure
• Inspect the electrostatic and shape of compounds when bound to their protein target (bioactive conformation)
• Generate a detailed field pharmacophore for use in virtual screening, bioisostere detection or lead optimization
• See how the various moieties of each series contribute to biological activity and off-target effects
• Gain insights into how different chemical series compare and how to fine-tune leads to optimize their properties

Generate bioactive conformation hypotheses using electrostatic and shape features of molecules in absence of protein X-ray data