The slow but steady rise of binding free energy calculations in drug discovery.
Huafeng XuPublished in: J. Comput. Aided Mol. Des. (2023)
Keyphrases
- drug discovery
- free energy
- belief propagation
- upper bound
- fixed point
- early stage
- competitive learning
- pharmaceutical industry
- posterior distribution
- virtual screening
- data mining
- scientific data
- data mining tools
- data sets
- biological systems
- systems biology
- graphical models
- markov random field
- lower bound
- approximate inference
- protein sequences
- biologically inspired
- graph cuts
- pairwise
- neural network