Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations.
Margaret A. McCarrickPeter A. KollmanPublished in: J. Comput. Aided Mol. Des. (1999)
Keyphrases
- hiv protease
- free energy
- coarse grained
- hiv pr
- fine grained
- protein protein interactions
- human immunodeficiency virus
- belief propagation
- upper bound
- sequence analysis
- fixed point
- competitive learning
- posterior distribution
- pairwise
- linear support vector machines
- approximate inference
- drug resistance
- encoding schemes
- machine learning
- graphical models
- high level