Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery.
Benjamin RiesIrfan AlibayNithishwer Mouroug AnandPhilip C. BigginAniket MagarkarPublished in: J. Chem. Inf. Model. (2024)
Keyphrases
- drug discovery
- free energy
- pharmaceutical industry
- fixed point
- virtual screening
- belief propagation
- early stage
- upper bound
- competitive learning
- approximate inference
- data mining
- scientific data
- biological systems
- systems biology
- discovery process
- dimensionality reduction
- posterior distribution
- message passing
- input data
- knowledge discovery
- association rules