The Freedom Space received an update by Chemspace to include the latest available in-stock building blocks. The Chemical Space is based on six validated and robust chemical reactions with high synthesis success rate which can be performed in almost every synthetic lab. The reactions include acylation, reductive amination, arylation, and more. Freedom Space enables you to create interesting molecules for your target independent of possible shortages during the difficult times we live in. Additionally, the competitive compound pricing makes it an attractive molecule source – which saves money.
Quickly screen the Freedom Space for distant, non-obvious chemical neighbors of a compounds with infiniSee or its built-in FTrees algorithm.
In two small case studies with the PDB-IDs 5SDU and 5SE5 (Figure 1 and 2, respectively), the co-complexed ligands were used as query compounds for a search with BioSolveIT’s Chemical Space navigation platform infiniSee to screen for related compounds in the Freedom Space. With the chemical diversity slider set to 0.90, 100 candidates were retrieved from the Freedom Space and docked into the binding site of the co-complexed ligand with BioSolvIT’s drug discovery dashboard SeeSAR and assessed for their binding affinity.
Figure 1. Docked infiniSee search results from the Freedom Space. The co-complexed ligand of PDB-ID 5SDU was used as query compound.
Several molecules retrieved from the space displayed similar or even improved estimated affinities compared to the original ligand. Further, the generated poses displayed favorable properties and maintained key interactions with the target. The chemical diversity among the results highlights the possibilities and powers behind the novel Chemical Space search methods that assemble synthetically accessible results on-the-fly, during the search.
Figure 2. Docked infiniSee search results from the Freedom Space. The co-complexed ligand of PDB-ID 5SE5 was used as query compound.
Got excited? Download the Chemical Space navigation platform infiniSee and start your search in the Freedom Space! You can also find more details on the latest updates of the Freedom Space in its section on the infiniSee page.
Chemspace is also happy to provide you with custom Chemical Spaces around the hit molecules.
We wish you much success!