04_SimilaritySearch

In this exercise we expand our results by finding building blocks similar to those we selected in the previous exercise (03_Clustering). The catalog of building blocks is taken from : https://zinc15.docking.org/catalogs/enaminebbe/substances/ We will first calculate the fingerprints from the compounds and the building blocks. To ensure that the settings for this calculation are the same we will create and use a shared component. Then we perform a similarity search and end with a final selection and annotation step.


This is a companion discussion topic for the original entry at https://kni.me/w/cCUDsyaIL8hS78fM