Our On-Demand webinar, "New Science and Features in the Small Molecule Discovery Suite” presented by Jesper Sørensen, PhD, Head of Biomodeling, is now available for viewing.
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New Science & Improved Usability
In this webinar, we highlight the latest new science and features in the 2021.2 Small Molecule Discovery Suite from OpenEye Scientific (as of January 20th 2022).
- Simplified Relative Binding Free Energy (RBFE) Calculations. With the new RBFE Mapper functionality, your RBFE setup and calculations using the Non-Equilibrium Switching method is now a seamless process in Orion
- Cost-Effective Ultra Large 3D Docking. An intelligent docking methodology in the new Gigadock™ Warp allows you to screen ultra large libraries of compounds (tens of billions) at a fraction of the exhaustive Gigadock cost and yielding comparable results
- Expanded Choices of Force Fields. The Sage force field from the OpenFF Initiative is now available in SZYBKI and FreeForm. Supported force fields include OpenFF force fields Sage and Parsley, AMBER Protein force fields ff14SB and AMBER99, and MMFF94.
- Enhanced Algorithm for Pocket Finding in Apo Proteins. You now can prepare your protein structures, with and without bound ligands information more easily. In the absence of bound ligands during structure preparation, the enhanced SPRUCE algorithm helps you identify putative binding pockets.
