Bioactivity and Target Analysis

For example, say you are interested in aspirin for a particular target.  It allows you to find/navigate to similar compounds tested against that target or to find similar targets tested against aspirin.

 

To find a Dyad page, click on the activity in the bioassay result summary from any PubChem compound page .. for example:

    https://pubchem.ncbi.nlm.nih.gov/compound/Aspirin#section=BioAssay-Results

 

It will take you to an AID/SID dyad .. for example:

    https://pubchem.ncbi.nlm.nih.gov/bioassay/743347#sid=174007205

 

If you are keen on targets, go to a Target page .. for example:

    https://pubchem.ncbi.nlm.nih.gov/target/gene/BLM

 

There is a tested compounds section:

    https://pubchem.ncbi.nlm.nih.gov/target/gene/BLM#section=Tested-Compounds

 

Click on the activity to go to a target/CID dyad page .. for example:

    https://pubchem.ncbi.nlm.nih.gov/target/gene/BLM#cid=49853190

 

There is a similar compounds section, which shows compounds similar but that are also tested against the target in any bioassay:

    https://pubchem.ncbi.nlm.nih.gov/target/gene/BLM#cid=49853190&section=Similar-Compounds

 

One can take these compounds and put them into an open source package like RDKit and do a matched molecular pair analysis (MMPA):

    https://en.wikipedia.org/wiki/Matched_molecular_pair_analysis

    https://github.com/rdkit/mmpdb

 

You can also find related targets for which the CID has bioactivity:

    https://pubchem.ncbi.nlm.nih.gov/target/gene/BLM#cid=49853190&section=Other-Genes

 

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