Explore this on-demand webinar "Using FreeForm: A Better and Faster Estimate of Ligand Strain,” presented by OpenEye’s Varsha Jain, PhD, Application Scientist.
The energy cost paid by the ligand to adopt the bioactive conformation is known as “ligand strain.” Often, modelers try to calculate ligand strain as an enthalpic term with the relative energy of the ligand’s bioactive conformation compared to the global energy minimum. The entropic perspective due to ligand flexibility is missing in this case, which we know affects the free energy of an unbound ligand. FreeForm uses a fast and easy workflow to calculate the free energy cost of forming the bioactive conformation, explicitly including entropy terms such as ligand flexibility. This computed conformer-free energy serves as a substantially improved estimate of ligand strain.
In this webinar we will cover:
- Conformer free energies within the unbound ligand ensemble
- How strain energy and ligand entropy relate to conformer free energy
- Constraining the ligand: can we know if it will help in lead optimization?
- Selecting low-free energy conformers: will it help in model building?
We look forward to having you join us.
Original Broadcast Date: May 18th, 2021