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. Generates the most accurate Field pharmacophores available. 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 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 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 optimize their properties
- Prepare a detailed Field pharmacophore for use in virtual screening, bioisostere detection or lead optimization
- Identify the best binding model for their target from just 2-3 active compounds without needing a target structure