KnowledgeSpace

The KnowledgeSpace is a publicly available combinatorial fragment space containing over 10¹⁵ molecules. The space was generated by applying 117 reactions known from literature[1] to reagents of the eMolecules (https://www.emolecules.com/) collection.

Users can find more information about the KnowledgeSpace at https://www.biosolveit.de/chemical-spaces/#knowledgespace.

Download the KnowledgeSpace in its topological fragment space representation at https://amd.zbh.uni-hamburg.de/download/spacelight/knowledgeSpace.zip.

[1] Detering, C.; Claussen, H.; Gastreich, M.; Lemmen, C. KnowledgeSpace - A Publicly Available Virtual Chemistry Space. J Cheminf 2010, 2 (S1). DOI: https://doi.org/10.1186/1758-2946-2-s1-o9