AI for Drug Discovery
An RDKit/DeepChem pipeline that screened 41,127 compounds, reaching 7.7× enrichment over random selection.
- When
- Fall 2025 – Summer 2026
- Where
- Personal
- Tools
- Python
- RDKit
- DeepChem
- Random Forest
Built an RDKit/DeepChem pipeline screening 41,127 compounds, achieving 7.7× enrichment over random selection using Random Forest and Morgan fingerprints; validated results through scaffold splits, bootstrapping, and significance testing.