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AI for Drug Discovery

Learn how machine learning is used to find drug targets, screen compounds and predict ADMET properties — with hands-on work on real protein–ligand data.

What this course is

Computational drug discovery is often presented as a single clever model that finds a molecule. In practice it is a chain: a validated target, trustworthy data, a model that is evaluated the way it will be used, and a result a chemist can act on. This course walks that chain end to end.

You will work with public data throughout — Protein Data Bank structures for targets and public bioactivity sets for compounds — so every claim in the course can be checked against the primary source rather than taken on trust.

What it is not

This course does not promise that you will invent a drug in eight weeks, and it does not teach molecular dynamics from scratch. It teaches you to use machine learning responsibly inside a discovery pipeline: what the data can support, what a model can honestly claim, and where a result still has to be confirmed at the bench.

How you are assessed

Weekly applied tasks build into a capstone: a short written report on one compound series against one target, including your data provenance, your split strategy, your evaluation metrics and a clearly stated list of limitations. Submissions are reviewed for scientific reasoning, not for a lucky metric.

Syllabus

Weeks 1–2

Targets and structure

How targets are identified and validated, how to read a PDB entry, and what AlphaFold-predicted structures do and do not tell you.

Weeks 3–4

Chemical data

Molecular representations (SMILES, fingerprints, graphs), public bioactivity data, and cleaning a dataset until it is usable.

Weeks 5–6

Models that predict binding

QSAR and deep-learning approaches, scaffolds splits, applicability domains, and metrics that survive scrutiny.

Weeks 7–8

ADMET and a capstone

Absorption, distribution, metabolism, excretion and toxicity prediction, then a written mini-project that defends one compound series.

01/Keep going

Python for Bioinformatics

Go from your first script to a working sequence-analysis pipeline in Python — reading FASTA and FASTQ, working with Biopython, and reproducing a result end to end.

Course details

Research hub

Method explainers that pair with this course: how the calculations work, and where their assumptions stop holding.

Read the hub