Assessing the Predictive Power of Relative Binding Free Energy Calculations for Test Cases Involving Displacement of Binding Site Water Molecules.
Joel WahlMartin SmieskoPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- test cases
- predictive power
- free energy
- binding sites
- virtual screening
- logistic regression
- transcription factor binding sites
- prediction accuracy
- belief propagation
- fixed point
- predictive accuracy
- test set
- competitive learning
- upper bound
- drug discovery
- gene expression
- cis regulatory
- dna sequences
- test suite
- statistical significance
- transcription factors
- approximate inference
- image segmentation