Rethinking Ligand Strain Webinar

Posted by OpenEye Scientific on May 4, 2016 12:00:00 AM

"FreeForm: Rethinking Ligand Strain" presented by Christopher Bayly, Ph.D., Senior Scientist from OpenEye.

This webinar was held on Wednesday, May 4, 2016 at 12pm EST (9am PST).

“Ligand strain” is how we think of the energy cost for the ligand to adopt the bioactive conformation. Unfortunately, most modelers have historically thought of this from an “enthalpy-only” perspective, in terms of the relative energy of the ligand’s bioactive conformation compared to the global energy minimum. This has left out important entropy components, such as ligand flexibility, that we know affect the free energy of the 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:

  • The context of ligand strain within ligand binding
  • How ligand entropy and conformer free energy relate to ligand strain
  • Using Freeform to answer ligand design questions
  • Enhancements and improvements in the upcoming new release of Freeform
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