We are thrilled to unveil the latest issue of the ultra-large Chemical Space “eXplore” from eMolecules. In this third version, our team has engaged in collaborative endeavors with experts from eMolecules to fine-tune reactions and enhance the collection of building blocks, contributing to the refinement of an already remarkably diverse compound catalog. This update has been meticulously crafted to optimize synthesis success rates, culminating in the expansion of the compound repertoire to impressive 5 billion distinct entities. Furthermore, we have taken the opportunity to incorporate new reactions to this freshly tailored Chemical Space.
Several months ago, eMolecules made a significant announcement regarding the acquisition of Specs Compound Handling B.V., based in the Netherlands. This strategic move was aimed at bolstering eMolecules’s operational capabilities on a global scale. The amalgamation of strengths and expertise from both entities is poised to make a substantial and positive impact, further enhancing their collective capabilities and contributing to their global reach. The joint expertise of both companies is set to enhance the efficiency of chemists and researchers worldwide. From a strategic standpoint, eMolecules has identified an ideal partner for collaborating with institutions in Europe, leading to reduced distances and faster processing.
eXplore’s accompanying Cookbook has also been updated to cover bother novel reactions and tailored SMIRKS for improved success rates.
The latest version of the eXplore Chemical Space can be downloaded from our website and can be screened with the BioSolveIT applications:
- Chemical Space navigation platform infiniSee
Command line applications:
- FTrees (fuzzy pharmacophore search)
- SpaceLight (molecular fingerprint similarity)
- SpaceMACS (substructure matching)