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 http://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 http://molmodel.com/hg/sf_fragment_correlation.
Streamlit is available at https://streamlit.io/.