What are Ultra-Large Spaces?
Combinatorial compound spaces build on the concept of combinatorial chemistry, where in a reaction two or three reactant molecules connect to form one joined product molecule. If every one of the generic reactants represents many compatible real-world chemicals, then the number of potential products is the number of possible combinations of all real-world reactants. With hundreds or thousands of compatible compounds per reactant the number of possible products may be in the millions, billions, or even trillions, if multiple reactions are considered. The entirety of all potential product structures is called an ultra-large combinatorial space.
Since a few years, building block providers and chemistry service companies, like Enamine, have applied their synthetic know-how to compile suitable reactions together with compatible lists of building blocks, forming spaces of which individual compounds can be synthesized with a high likelihood of success.
Unluckily, the challenge remained to search these spaces by IT systems within a reasonable time, because billions or trillions of compounds cannot be stored in traditional database systems anymore. Alipheron has developed algorithms to search these spaces by substructure or chemical similarity within seconds: Hyperspace.
We also offer a solution to identify those molecules that possess a similar shape and at the same time similar pharmacophore features to a given 3-dimensional query molecule: Pharos-3D.
Searchable Spaces
Overview and Order Information
Alipheron provides direct search on spaces from the leading chemical space providers. Once you have found promising compounds in one of our partner’s commercial spaces, you may send a list of their structures together with reaction- and reactant-identifiers to the corresponding e-mail address listed below and inquire a price quote for their synthesis.
| Provider | Space Name | e-Mail Address |
|---|---|---|
| ChemSpace | Freedom Space 4.0 | sales@chem-space.com |
| Enamine | REAL Space | libraries@enamine.net |
| eMolecules | eXplore | order@synplechem.com |
| PharmaBlock | PharmaBlock Space | ulvs@pharmablock.com |
Enamine REAL Space 2025
Enamine is a scientifically driven integrated discovery Contract Research Organization with unique partnering opportunities in exploring new chemical space. The company combines access to the in-house produced screening compounds (4.2M in stock) and building blocks (300K in stock) with a comprehensive platform of integrated discovery services to advance and accelerate the efforts in Drug Discovery. https://enamine.net
Enamine REAL Space 2025 contains above 70 billion make-on-demand molecules that can be synthesized at Enamine extremely fast (3-4 weeks), with high feasibility (over 80%), and inexpensive. The REAL compounds are created by parallel chemistry through the compilation of more than 170,000 building blocks via 167 different synthesis protocols, underlying Enamine’s approach to design make-on-demand compounds to maximize synthesis success rate. To order compounds of the Enamine REAL Space contact libraries@enamine.net.
More information about Enamine REAL Space
Freedom Space 4.0
Freedom Space 4.0 is an ultra-large, synthetically accessible chemical space of 142 billion molecules designed to facilitate hit discovery workflows. To create Freedom Space 4.0, Chemspace selected building blocks from reliable suppliers, prioritizing price and lead time. Using 40 chemical transformations, Chemspace designed custom SMARTS patterns to preselect building blocks for each reaction. ML-based filters refined these pools for high synthesizability, leading to synthons that were then enumerated to form Freedom Space 4.0. Such an approach ensures a synthesis success rate of over 80%. To order compounds of the Freedom Space contact sales@chem-space.com with your wishlist as DataWarrior file, SD-file, or text file with SMILES-encoded structures.
Features:
- High diversity
- Synthetic accessibility
- Innovative ML-based filtering of building blocks
- Fast delivery
More information about Freedom Space 4.0
eXplore 2025 Space
The eXplore 2025 Space is the updated and combined space of two previously independent spaces,
the previous eXplore space from eMolecules and the Synple space from Synple Chem. This new combined
space contains about 5.3 trillion accessible molecules built from
commercially available building blocks using synthetically well proven reactions. For more information
about the space or to order compounds of the eXplore 2025 Space contact order@synplechem.com.
PharmaBlock Space
PharmaBlock Sciences and Alipheron AG joined forces in creating the PharmaBlock Space, an ultra-large combinatorial library of 57 billion novel compounds, which are readily available for purchase. The PharmaBlock space is built from frequent organic reactions applied to PharmaBlock’s unique and diverse building blocks, which results in a highly diverse and drug-like universe of molecules. To order compounds from the PharmaBlock Space visit the PharmaBlock’s product website or contact ulvs@pharmablock.com.
More information about PharmaBlock
Custom Spaces
In addition to the commercial spaces, Alipheron offers to build your private custom space using your proprietary reactions and building blocks to be searched in 2D or 3D on our servers or on your own hardware. Please contact info@alipheron.com for more information.