README.md

project HT2a-bioactivity-prediction (in progress)

Prediction of bioactivity from chemical structure

Target: 5-HT2a receptor

Bioactivity datasets from ChEMBL

ML features: Morgan fingerprints (2048 bit vector)

Training / Testing split based on Murcko Scaffold clustering

Chemical bias controlled with AVE script (to be done soon)

"Input/ * . * " Input datasets

"Output/ * . * " Generated files and results of screening