Postprocessing of molecular docking poses using binding free energy calculations.
Kanin WichapongWolfgang SipplPublished in: J. Cheminformatics (2012)
Keyphrases
- post processing
- free energy
- hiv protease
- belief propagation
- upper bound
- preprocessing
- stereo matching
- fixed point
- competitive learning
- posterior distribution
- image processing
- approximate inference
- computer vision
- probability distribution
- human experts
- lower bound
- support vector
- energy minimization
- high quality
- generative model
- graphical models
- markov random field
- coded images