With the release of infiniSee 3.1 we have improved and refined the Andromeda version to make Chemical Space exploration even more liberating and exciting.
- Introduction of eSeeSketch
Users have now the possibility to draw molecules from scratch in infiniSee itself without the need of external drawing software or SMILES. Created molecules can subsequently be used as query molecules for searches within infiniSee. Furthermore, if you find any interesting results from your Chemical Space search you can directly modify those with eSeeSketch. With this we provide users with the option to make small modifications on the molecule (e.g. substitution pattern, positions of heavy atoms within ring systems) for subsequent investigation of analogs.
You may notice that no stereochemistry options are available in eSeeSketch. Since FTrees does not take into account any stereochemistry of a molecule (e.g. R/S, cis/trans) no implicit information during sketching is required.
- Convenient export of molecules
Any molecule in the results table can be exported to other applications as SMILES. With this you can select individual entries and transfer them to external applications for follow-up investigation and evaluation.
- Drag-and-drop within infiniSee
Interesting compounds from the results table can now be dragged with right-click into the query window of infiniSee. Sometimes a result molecule features interesting properties and structural elements that creates interest to explore related molecules. Now you can easily focus your exploration on specific areas of the Chemical Spaces by directly interacting with the results.