ENS-SCORE-GUI is a graphical user interface (GUI) and web application to facilitate the usage of ENS-Score.

Milad Rayka, [email protected]

An ensemble-based approach to estimate confidence of predicted protein–ligand binding affinity values link.

The needed information for installation is provided at ENS-Score.

After activate your environment :

cd ENS_SCORE_GUI
streamlit run webapp.py

The PDBbind dataset and CASF 2016 benchmark are available at https://www.pdbbind.org.cn/.

ECIF-Score and RDKit feature generation codes are available at https://github.com/DIFACQUIM/ECIF.

HydraMap v1.0 software can be downloaded from https://www.siocccbg.ac.cn/software/hydramap.

HydraMap feature generation codes are provided at https://github.com/xiaoyangqu/HydraMapSF. (Require Python 3.7)

3S Application is available at https://github.com/miladrayka/3s_application. (Require Python 3.9)

Python codes of Shulga et al. paper are gathered at https://molmodel.com/hg/sf_fragment_correlation.

Streamlit is available at https://streamlit.io/.