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C-SPADE / Compound SPecific bioActivity Dendrogram
Enables the users to interactively map and explore drug screening data. C-SPADE is a secure web-based application that permits biologists with little to no informatics skills to interactively visualize, annotate and investigate the relationships between the compounds’ structural similarities and phenotypic responses through compound centric bioactivity clustering. By merely requiring the compound names it also serves as a one click tool, thereby significantly reducing the time needed from drug screening to data analysis and interpretation.
ChemTreeMap
Explores chemical space and mines the relationships between chemical structure, molecular properties, and biological activity. ChemTreeMap combines extended connectivity fingerprints and a neighbor-joining algorithm to produce a hierarchical tree with branch lengths proportional to molecular similarity. Compound properties are shown by leaf color, size, and outline to yield a user-defined visualization of the tree. Two representative analyses are included to demonstrate ChemTree's capabilities and utility: assessing dataset overlap and mining structure-activity relationships (SAR).
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