FieldTemplater

FieldTemplater enables you to understand how your active compounds interact with their protein target and which parts of those active molecules 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 generates a series of conformations that the ligands might adopt at physiological conditions. It analyses 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 is very likely that this is the bioactive conformation. The similarities and differences in the sets provide insights into how active ligands bind to a common active site.

FieldTemplater’s scientifically validated approach enables computational chemists to:

• Understand the shape of compounds when bound to their protein target (bioactive conformation)
• 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 optimise their properties
• Prepare a detailed field pharmacophore for use in virtual screening, bioisostere detection or lead optimisation
• Identify the best binding model for their target from just 2-3 active compounds without needing a target structure

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.

FieldTemplater is available as software or via consultancy services. Please talk to George for more details.