https://github.com/unixjunkie/elekit

EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.
https://github.com/unixjunkie/elekit

electrostatic-potential ligand protein sbvs similarity-score

Last synced: 30 days ago
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EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.

• Host: GitHub
• URL: https://github.com/unixjunkie/elekit
• Owner: UnixJunkie
• Created: 2013-08-23T00:17:14.000Z (over 11 years ago)
• Default Branch: master
• Last Pushed: 2019-11-27T02:54:36.000Z (about 5 years ago)
• Last Synced: 2024-10-15T07:11:21.066Z (3 months ago)
• Topics: electrostatic-potential, ligand, protein, sbvs, similarity-score
• Language: Python
• Homepage: http://www2.riken.jp/zhangiru/software.html
• Size: 21.3 MB
• Stars: 3
• Watchers: 1
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
elekit

======

EleKit measures the similarity of electrostatic potentials

between a small molecule and a protein.

EleKit allows to measure the similarity of electrostatic potentials between

a (docked) small molecule and a known ligand protein for the same protein receptor.

EleKit is intended to facilitate the design of

SMPPIIs (Small Molecule Protein-Protein Interaction Inhibitors).