GST
Virtual screening library
List of smiles for substrates in the docking library: substrates.txt
The python dictionary that maps a substrates to its products: substrate_product.pickle
The python dictionary that maps a product smile to its name: product_name.pickle
The parameter files for products: parameters.tar.gz
Docking receptors
Prepared receptors of GST enzymes : receptors.tar.gz.
Comparative models of GST enzymes: models.tar.gz.
Scripts
Scripts for generating the virtual screening library, preparing the docking receptors, carring out the docking and analyze the docking results:docking.py.