Compound searches and their bio-activities in DistilBio

In my previous posts, I had focused on queries for drugs, diseases and proteins using DistilBio. Apart from this, DistilBio also contains data on bioactive chemical compounds from databases like ChEMBL and ChEBI. Experimental data properties, assays, cell line information for a compound are displayed in a simple and easily searchable faceted view.

I chose the compound “Letrozole” as an example to illustrate this. Letrozole is an approved drug used as an adjuvant treatment for hormonally-responsive breast cancer. Make sure the type “compound” is selected.  (Watch Demo Video)

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Query:  letrozole (compound)                          Run query

The results are as below

The results show the compound’s protein targets, assays, cell lines, tissues and organisms in which the assays were conducted apart from patents and publications. Selecting each facet displays the details in the tab to the right. The chemical structure of the compound can be seen by selecting the structure tab. Further, selecting the “Card view” displays some basic properties of the compound like molecular weight, LogP, LogD, ALogP.

The query can be further extended at the protein level. Let us look at the protein CP19A_human (Aromatase) and all the compounds that target this protein and the assays associated with the compound. Select the protein CP19A_human and extend the query to find all the compounds and assay. This can be further extended to include the organism in which the assay was done. The query now reads as follows

Query: CP19A_Human > compound > assay > human         Run Query

The results are as below:

As seen, there is a huge list of compounds and assays associated with this protein. Selecting a compound displays the assays associated with it. Selecting the assay facet displays the details of the assay, like the assay name, type and also links to the ChEMBL database.

Apart from this, the query for the protein can be extended to view biological processes, protein interactions and approved drugs.

Here, I have looked at the chemistry side of drug discovery and illustrated a simple search for a compound and its properties. We are in the process of adding new data and features and would love to hear from you on what would be interesting to users from a chemistry perspective.  Do give us your feedback on distilbio@metaome.com or leave a comment to this post!

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