The SeeSAR 15.1 and HPSee 2.4 Updates
SeeSAR 15.1 ‘Apollo’ and HPSee 2.4 ‘Electra’ are here!
The double release brings per-synthon estimates of extension result counts to Chemical Space Docking and new reference-molecule support and automatic best-spot selection to Activity Spotter. Alongside these additions, faster molecule transfers and more flexible compound organization help streamline your discovery workflows.
SeeSAR 15.1 at a Glance
- Extension result estimates for individual synthons
- Reference molecules and automatic best-spot selection in Activity Spotter
- Near-instant molecule transfers between Modes
- Reusable presets and flexible compound grouping
HPSee 2.4 at a Glance
- Compatibility with SeeSAR 15.1
- “Fragments” renamed to “Synthons”
- Support for the new extension result estimate property
Assess Your Next Chemical Space Docking Step
Exploring a Chemical Space means making choices about which synthons to extend. Chemical Space Docking® in SeeSAR 15.1 now provides an upper-bound estimate of the maximum number of results that can be generated from each selected synthon during extension.
This gives you a clearer view of the scale of upcoming extension steps, helping you compare synthons and plan how to continue your structure-based exploration.
Focus Your Activity Analysis
Activity Spotter translates aligned active and inactive molecules into 3D activity patterns, helping you identify favorable features and show-stopper regions. With SeeSAR 15.1, reference molecules provide additional context for your analysis, while automatic selection of the best activity spot helps you focus on relevant regions.
Together, these additions make it easier to explore the relationship between molecular features and activity, and to use those insights when developing pharmacophore constraints for screening and optimization.
Keep Your Discovery Workflow Moving
Molecules now transfer between Modes almost instantly, making transitions between exploration, modeling, and evaluation more fluid. Additional improvements help you organize your compounds and apply consistent prioritization:
- Reusable filter and MPO presets: Save your preferred settings and apply them again.
- Bemis–Murcko scaffolds for clustering: Organize compounds by their core scaffold.
- Flexible molecule grouping: Compare and rank compounds within individual groups.
- Multi-residue selection: Select multiple residues together when working with your target structure.
HPSee 2.4: Keeping Your C-S-D Setup Connected
HPSee 2.4 ensures compatibility with SeeSAR 15.1 and supports the new moxNofExtended property for extension result estimates. Throughout HPSee, “Fragments” have also been renamed to “Synthons”, aligning the terminology across both applications.
When upgrading your C-S-D setup to SeeSAR 15.1, please also update HPSee to version 2.4. For ongoing projects, plan the transition from your working setup before switching to the new releases. If you need help with the update or additional support, please let us know.
Explore the latest additions and expect actives!