ENS-SCORE-GUI

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

Contact

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/.

Name		Name	Last commit message	Last commit date
Latest commit History 6 Commits
Files		Files
Models		Models
hydramap		hydramap
LICENSE		LICENSE
PARA_LIG.TXT		PARA_LIG.TXT
PARA_PRO.TXT		PARA_PRO.TXT
PARA_WAT.TXT		PARA_WAT.TXT
README.md		README.md
calFeature.py		calFeature.py
ecif.py		ecif.py
generation_and_prediction.py		generation_and_prediction.py
github_logo.png		github_logo.png
grid.txt		grid.txt
mol2parser.py		mol2parser.py
software_logo.png		software_logo.png
title_logo.png		title_logo.png
utils.py		utils.py
webapp.py		webapp.py
wsite.log		wsite.log
wsite.pdb		wsite.pdb