Performance of Relative Binding Free Energy Calculations on an Automatically Generated Dataset of Halogen-Deshalogen Matched Molecular Pairs.
Daniel CappelJean-Christophe MozziconacciTatjana BraunThomas SteinbrecherPublished in: J. Chem. Inf. Model. (2021)
Keyphrases
- automatically generated
- free energy
- automatically generate
- belief propagation
- fixed point
- manually generated
- competitive learning
- upper bound
- pairwise
- automatically created
- manually created
- manually constructed
- markov random field
- three dimensional
- approximate inference
- data clustering
- graphical models
- posterior distribution
- feature selection
- probabilistic model
- message passing
- machine learning
- energy function
- graph cuts
- text classification