Explore this on-demand webinar "Applications and Toolkits 2021.1 Update," originally broadcasted Tuesday, July 13, 2021, with Jesper Sørensen, PhD, Senior Scientific Software Developer, and learn about recent key improvements in the latest release including:
SiteHopper is now officially released as part of the Applications package. SiteHopper is a similarity searching tool based on protein pockets. GPU-enabled searching makes it expedient to search across hundreds of thousands of prepared protein structures. A searchable database can be built from prepared protein structures in OEDesignUnit format. These design units can be comprised of liganded, apo, or potentially druggable sites, enabling similarity searches for novel chemical matter, off-target effects, and more.
MakeReceptor has been enhanced to use Spruce to prepare protein structures before building docking receptors. Adding protein preparation to MakeReceptor enables these structures to not only be used for docking, but also subsequent workflows after virtual screening triage. Options to determine which Spruce steps to include are available including biological unit extraction; alternate location enumeration; partial side-chain and loop modeling.
VIDA has undergone many improvements, including several upgrades to user experience. More importantly, VIDA has seen a significant infrastructure update to Python 3 and Qt 5 using Pyside, as well as the latest OpenEye toolkits. VIDA is now expected to ship regularly alongside our applications bundle.