Ligand-based virtual screening (LBVS) environment (LBVS-environment) is designed to support researchers in task of development and benchmarking of chemical representations. The process of LBVS is divided into several phases:
- data preparation
- screening
- evaluation.
This environment consists of a set of scripts enabling easy implementation of the above mentioned steps.
- RDKit
- Python 3.5
The download_data.py can be executed also with Python 2.6.
Benchmark performance of tt_tanimoto on the 01 collection.
cd scripts
# Download datasets - Choose download all, when done exit the script.
python download_data.py
# Perform screening.
python screen_localhost.py -c 01 -m tt/tt_tanimoto
# Evaluate data.
python evaluate_screening.py
python export_results.py
Export molecules (test, train, validation set) used in collection 01.
cd scripts
# Download datasets - Choose download all, when done exit the script.
python download_data.py
python export_molecules.py -c 01 -o ../molecule-export --flat --info