2025.2 Applications and Toolkits.

NEW SCIENCE and IMPROVED USABILITY

• Shape TK and ROCS^®: Expand shape-based discovery with new ROCS and Shape TK capabilities, including overlay with color-only queries and searching a database of grids.
• Saiph TK: Streamline data workflows with the new Saiph TK, enabling flexible extraction, transformation, and loading of common cheminformatics file formats into records, for seamless interaction with the Orion^® Molecular Design Platform.
• OEChem TK and Spruce TK: Improve structural accuracy through enhanced CIF header handling in OEChem TK and Spruce TK, delivering more reliable residue-level features, even in cases when there are missing or manually altered data
• And much more.

2025.1 Applications and Toolkits.

NEW SCIENCE and IMPROVED USABILITY

• FastROCS: Grid Query Support
  FastROCS TK now supports grid-based shape queries, expanding the types of queries inputs to include active site negative images, composite queries combining grids and molecules, and queries derived from crystallographic density.
• Bioisostere TK: Feature Extensions
  All capabilities previously available in the BROOD application are now integrated into Bioisostere TK. Users can design more selective and synthetically accessible bioisosteres by incorporating both on-target and off-target (selectivity) proteins into their queries, enabling more informed replacement suggestions. The toolkit also supports fragment bridging for macrocyclization and performs availability checks against commercial and internal databases, saving time and resources.
• SZYBKI: Robust Protein–Ligand Optimization
  SZYBKI and Szybki TK now provide more robust protein–ligand optimization, significantly lowering minimization failure rates. Streamlined ligand charge assignment and integration with OEDocking and/or POSIT allow users to optimize more structures with greater efficiency.
• And much more.