What Do Molecules That Look LIke This Tend To Do?
In this post, we'll take a look at how we can use an Open Source Python library to search the ChEMBL database and investigate the biology associated with compounds similar to a screening hit. The approach we'll discuss is easy to set up and doesn't require any database installation or configuration. As usual, the code associated with this post is available on GitHub . Introduction A question that invariably comes up when examing screening hits is "what do molecules that look like this tend to do?". This question can come up in a couple of contexts. You've run a target-based screen, found a compound that's active in a functional assay, and you'd like to identify other targets that the compound could hit. This might provide a pointer to selectivity assays that could/should be run. You've run a phenotypic screen, and you'd like some hints on targets that could be responsible for the observed activity. One approach to answering these quest