Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.
Zoe CourniaBryce K. AllenWoody ShermanPublished in: J. Chem. Inf. Model. (2017)
Keyphrases
- recent advances
- drug discovery
- free energy
- belief propagation
- upper bound
- scientific data
- competitive learning
- early stage
- fixed point
- researchers and practitioners
- data mining
- systems biology
- message passing
- discovery process
- biological systems
- posterior distribution
- data mining tools
- em algorithm
- knn
- feature extraction
- image processing