"Tackling Ligand Strain and Ligand Flexibility with FreeForm" was presented by Christopher Bayly, Ph.D., Senior Scientist from OpenEye on December 11, 2013.
What is the energy price paid by the ligand to adopt the bioactive conformation? What payoff can we expect by conformationally constraining a flexible ligand (or conversely, what does it cost us if we don’t)? These are common and important ligand design questions that drive lead optimization decisions. Historically, modelers try to answer this with the relative energy (hopefully solvation-corrected) of the ligand’s bioactive conformation compared to the global energy minimum, or with guesswork, or a mixture of the two. FreeForm allows us to calculate the overall free-ligand, free energy of the bioactive conformation, explicitly accounting for ligand flexibility, offering substantially improved answers to the key questions above.
In this webinar we will cover: