Structure-aware Aggregation and Pooling

Drug–target interaction prediction

Identifying the interactions between drugs and target proteins is a key step in drug discovery. This not only aids to understand the disease mechanism, but also helps to identify unexpected therapeutic activity or adverse side effects of drugs. Hence, drug-target interaction prediction becomes an essential tool in the field of drug repurposing.

RUN:

drug.py
protein.py
main.py

Place all PDB files (3D protein structures) in the DBP folder before running