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Property space:
scatter chart | bubble chart | boxplot | histogram
Structure space:
Venn diagram | Library similarity | Clustering | PMI plot | Dimensionality reduction | Similarity network | SAS map | Fragment analysis | Scaffold tree
Other tools:
Descriptor Calculator | Structure Standardiser | Sim/Sub-structure Search | Extract molecules from text | Name to Structure

IChemSpace

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There are 0.0 parameters (average) in the input file, you can calculate the molecular descriptors using the tools/descriptors tool and reduce the dimensionality of the data using the ichemspace/reduction tool.

Clustering


Please select a library below or upload new files here.
  
Clustered by:
   
Meta Properties (Optioanl attributes that do not participate in clustering, eg. pIC50):      





Related references

Here list some papers related to chemical similarity network or terms above:
1. [Inchlib] Škuta C, Bartůněk P, and Svozil D. InCHlib – interactive cluster heatmap for web applications. Journal of Cheminformatics, 2014, 6(1): 44. DOI: 10.1186/s13321-014-0044-4
2. Skuta C, Popr M, Muller T, et al. Probes & Drugs portal: an interactive, open data resource for chemical biology. Nature Methods, 2017, 14: 759. DOI: 10.1038/nmeth.4365