Chemoinformatics Training

Official Notebooks with content from ChEMBL and Bioservices

The Chemoinformatics Training I covers the following topics:

• Chapter 1

  • Extracting Drug Data from ChEMBL

    • Find Single Drug and Multiple Drug attributes from ChEMBL such as Indication, ID, Oral, Parenteral and ProDrug

    • Printing the ChEMBL results in different formats

  • Generate an image of the drug by using it's ChEMBL ID

  • See the full list of ChEMBL attributes for each drug

  • Find Protein Targets, Mechanisms of Action, Bioactivity for each drug

  • Finding drugs that are similar, using ChEMBL IDs, SMILES and a similarity threshold

  • Find drugs for a specific disease, then find compounds with a similar connectivity

These training chapters (i.e., modules) are run on the DeepNotes servers. This is a very stable environment (no need to worry about kernels dropping) that allows users to execute on existing Notebooks. DeepNotes also offers integrations with major cloud database and storage services.

Visit the DeepNote Notebook for Cheminformatics Training I on our GitHub.