The Small Molecule Suite beta*

Developed by the Harvard Initiative in Therapeutic Sciences (HiTS)


  SelectivitySelectR shows the affinity and selectivity of compounds in the HMS-LINCS collection for a gene of interest. To use SelectivitySelectR, first select your target of interest and binding criteria. Subsequently, select a region in the main plot with compounds of your interest. You can then select three compounds in the bottom table and view their known binding affinities in detail.

  SimilaritySelectR shows the similarity of compounds in the HMS-LINCS collection to a reference compound. Similarity is regarded in threefold: structural similarity (Tanimoto similarity of Morgan2 fingerprints), target affinity spectrum similarity (TAS) and phenotypic fingerprint similarity (PFP). To use SimilaritySelectR, select a reference compound and adjust filters as desired. From the main plots, select a region with compounds of interest. Then, select up to three compounds in the bottom table and view their known binding affinities in detail.

  LibraryR composes custom chemical genetics libraries for gene-sets of interest. Compounds in the library are selected based on affinity, selectivity, structural similarity and clinical development phase. Additionally we source several expert opinion “best-in-class” lists. To use LibraryR, simply submit a list of genes for which the library should be designed, or load one of the example gene-sets, click ‘Submit’ and adjust the inclusion criteria to fit your research purpose. The library will be adjusted based on the input genes and inclusion criteria.

A preprint of our accompanying manuscript is available at bioRxiv.
*These applications are in active development. Expect them to change slightly and add new features over time. During this period, saved application states may not be persistent.