Small molecule chemistry: from proteins to pathways

Small molecules play an important role in biological systems. They provide the precursors to macromolecules, have roles in cell signalling and regulation, and can be used to treat diseases. To understand the role of small molecules, we can study their binding interactions with macromolecular targets, such as nucleic acids and proteins, and the functional impact on the target and biological pathways. This six-hour virtual workshop will provide participants with an opportunity to gain hands-on experience of using EMBL-EBI tools and resources to assess the impact of drugs on their protein target and place these interactions within the context of biological pathways.

During this course, we’ll explore the biological effects of small molecules using a therapeutic drug as an example. We’ll consider a workflow that investigates drug binding to a protein target and the downstream pathway effects. EMBL-EBI tools and resources will be used to identify small molecule drugs, evaluate protein binding and investigate pathway effects.

Who is this course for?

This course is aimed at wet-lab scientists and bioinformaticians who would like to use EMBL-EBI data resources to interpret the effects of small molecule drugs binding to a protein target.

What will I learn?

Course content

During this course you will learn about:

• Bioactivity data for drug-like molecules contained in ChEMBL.
• Linking drug targets in ChEMBL to their ligand-protein structures in PDBe.
• Experimental and predicted structures for a given protein in PDBe
• Linking discrete biological entities (proteins) in PDBe to pathways contained within Reactome.

Learning outcomes

After the course you should be able to:

• Extract small molecule drug data from ChEMBL, including database accessions, structural representations, physicochemical properties and drug targets/ indications.
• Identify experimental structures using PDBe and interpret the drug-target binding interactions.
• Identify and annotate related biological pathways and predict the impact of the drug-target binding.

Trainers

Please read our page on application support before starting your application. In order to gain a place on this course, you must complete the online application form.

Places will be allocated on a first-come first-served basis, so please register soon to avoid disappointment. Incomplete registrations will not be processed.