OpenEye’s 2022.1 Applications and Toolkits release features and enhanced science provides a broader range of modeling tools to meet the most challenging drug discovery projects. This miniWebinar presents an overview of the new 2022.1 release features.
The major enhancements Dr. Nath will review include:
Support for enhanced stereochemistry designations in molecules, defining relationships between stereocenters. CXSMILES as a valid molecular input format has also been added.
A modified three parameter Sheffield Solvation Model is parameterized and implemented in this release, where solvent exposure is treated by correcting the effective atomic radii, with the introduction of a third additional parameter. This modified Sheffield model is suitable for use with proteins and comp
A new multistate heuristic pKa model has been introduced that generates all possibl states at physiological pH. New unique functional patterns in the form of pKa rules have also been added, identified from OpenEye’s internal pKa database.
New functionality for pre-processing inputs and validation of the output Design Units has been added to SPRUCE.