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CoLibri: chemical spaces

proprietary
1011
BI-CLAIM 2012
1014
PGVL 2008
1016
EVOspace 2016
1017
AZ Space 2018
1020
MASSIV 2018
1015
KnowledgeSpace
1011
GDB-17
10 8
NCI SAVI
10 8
PubChem
10 8
CHIPMUNK
10 7
SCUBIDOO
10 7
eMolecules+
10 7
Sigma Aldrich
10 8
WuXi Virtual
10 8
ZINC15
5·10 9
REAL Space
milky way

109 stars
approved drugs

9335

review

Our new DDT review on "Next level in chemical space navigation: going far beyond enumerable compound libraries" gives you an introduction to the topic and an overview of different chemical spaces. It is open access, so you can read it for free:

The next level in chemical space navigation: going far beyond enumerable compound libraries
T. Hoffmann and M. Gastreich
Drug Discovery Today, in press, available online 7 March 2019

REAL Space

In partnership with Enamine Ltd. we built the world's largest collection of commercially available compounds, 5,086,301,879 molecules. We coded the Enamine synthesis protocols and in stock starting materials as a searchable chemical space using our CoLibri technology.

REAL Space allows for efficient hit exploration, from finding previously unknown analogues to scaffold hopping. The chemical space is based on more than 139 Enamine synthesis protocols and in-stock building blocks. It provides an escape from availability bias of current stock screening collections towards IP free areas.

download REAL Space

Using Feature Trees Fragment Spaces, the average search time in this space is between 2 and 4 minutes on a standard PC. A user-friendly graphical interface called REAL Space Navigator makes searching childs play. Search results may be saved in SDF format and may be ordered at Enamine. They will be delivered on demand in less than 4 weeks with an exceptional success rate of 80% and above.

KnowledgeSpace

download KnowledgeSpace
No matter how big your in-house library and no matter how many compounds you acquire to add to it, it will only be a tiny fraction of what your chemists are capable of synthesizing.
 

KnowledgeSpace™ is comprised of more than one hundred literature reactions including:

ring-closures

For example: Benzoxazole formation

multicomponent reactions

For example: Hydantoin formation

substitutions

For example: hetero-aromatic substitution

coupling reactions

For example: C-C coupling

For a detailed list of all reactions see the
reactions overview

Plus reagents from "trusted vendors" based on the eMolecules collection.

The result is a literature-based virtual chemical space covering hundreds of billions of virtual products with high likelihood of synthetic accessibility. This space is ready for searching but can also serve as a blueprint for customization, capitalizing on your proprietary building blocks and chemistry protocols.

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