Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin.
Alessandra VillaRonen ZangiGilles PieffetAlan E. MarkPublished in: J. Comput. Aided Mol. Des. (2003)
Keyphrases
- free energy
- protein protein
- dna binding
- bethe free energy
- binding sites
- protein protein interactions
- drug design
- interaction networks
- protein sequences
- belief propagation
- high throughput
- protein structure
- protein interaction
- virtual screening
- protein function
- fixed point
- drug discovery
- upper bound
- competitive learning
- higher order
- gene expression
- transcription factors
- random sampling
- protein structure prediction
- amino acids
- posterior distribution
- microarray
- energy minimization
- approximate inference
- sample size