Download and Screening Hits - Drug Discovery Digest

Clustering Fragment Screening Hits With a Self-Organizing Map

Practical Cheminformatics

MARCH 28, 2022

Download the structures from the PDB The supporting information for the paper has a list of the PDB ids for the structures. Prody made it easy to programmatically download a lot of structures. Here's a quick outline of the workflow.

Fragment Screening

Fragment Screening Screening Hits

What Do Molecules That Look LIke This Tend To Do?

Practical Cheminformatics

OCTOBER 31, 2020

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. Introduction A question that invariably comes up when examing screening hits is "what do molecules that look like this tend to do?".

Screening Hits

Screening Hits Bioinformatics Packaging

Drug Discovery Digest

Clustering Fragment Screening Hits With a Self-Organizing Map

What Do Molecules That Look LIke This Tend To Do?

Webinars

Stay Connected