CoLibri: scientific background

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.
 

what it covers

120 MedChem 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

original resources

Aiming at new scaffolds, no PAINS and reasonable solubility we collected reactions from the literature, namely:

  • 57 of the reactions from "the Schneider-paper"
  • 42 reactions from the old KnowledgeSpace
  • 21 textbook-chemistry reactions

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

the result...

...is a literature-based virtual chemistry space covering hundreds of billions of virtual products with high likelihood of synthetic accessibility. An overview of the data can be found here. 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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