AI for Small-Molecule Discovery: From Atoms to Algorithms
A 12-week comprehensive syllabus with readings, links, exercises, datasets, and projects.
Goals
- Represent small molecules in machine-readable formats
- Learn descriptors, fingerprints, 2D/3D features
- Build strong RDKit foundations
Mini Project
Build “Molecule Inspector”
SMILES → descriptors + fingerprints + 2D/3D rendering.
Required Readings
Exercises
- Convert SMILES ↔ Mol ↔ 3D conformer
- Compute descriptors (MW, LogP, TPSA, HBD/HBA)
- Compute ECFP/Morgan fingerprints
- Visualize similarity matrix (Tanimoto)