Our miniWEBINAR on “SZMAP & GamePlan: Optimize your lead molecules by understanding water” is now available on-demand on our website, allowing you to watch the recording at any time that suits your schedule.
During the session, Gunther Stahl, Ph.D., Application Science Director, OpenEye, Cadence Molecular Sciences, delved into how OpenEye's pioneering SZMAP software played a central role in this process, employing semi-continuum solvation theory to analyze sites. By combining single explicit probe water with Poisson-Boltzmann continuum theory, SZMAP estimates thermodynamic properties that are crucial for comprehending the solvent's influence on ligand binding.
Abstract
The analysis of a crystal structure active site can greatly aid the design of small molecules. By understanding what water does in an active site, conclusions can be drawn about what ligands should be doing. OpenEye’s SZMAP software analyzes sites using semi-continuum solvation theory, which combines single explicit probe water with Poisson-Boltzmann continuum theory. By sampling various orientations of the water molecule, SZMAP can estimate thermodynamic properties useful in understanding the solvent role in ligand binding. While SZMAP can explore any part of an active site, an additional tool called GamePlan is more focused on modifications on a ligand. It explores the region immediately around a ligand and produces hypotheses for ways to optimize the ligand. Both applications will be introduced in the webinar with practical examples of how both tools can be used.
Thank you for your continued interest and participation. We trust that the on-demand webinar will prove to be an invaluable resource in your current research.
