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

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.
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%. Features:

• High diversity
• Synthetic accessibility
• Innovative ML-based filtering of building blocks
• Fast delivery

More information about Freedom Space 4.0

SynpleChem Space

SynpleChem Space is an ultra-large chemical space containing 30 trillion highly tractable molecules that are entirely accessible using Synple’s synthesis technology and can be ordered and synthesised directly from Synple (4 week lead time).
More information about Synple Space